GENERAL INFO

Title: HCN
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Garay Ruiz, Diego
Formula: CHN
Calculation type: Geometry optimization Minimum
Method(s): RM062X RCCSD
Temperature 298.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -93.4200121201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0668 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8138 -11.8138 -9.7150 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.4200121201 Eh
Zero-point correction 0.016632 Eh
Thermal correction to Energy 0.019154 Eh
Thermal correction to Enthalpy 0.020098 Eh
Thermal correction to Gibbs Free Energy -0.002703 Eh
Sum of electronic and zero-point Energies -93.403380 Eh
Sum of electronic and thermal Energies -93.400858 Eh
Sum of electronic and thermal Enthalpies -93.399914 Eh
Sum of electronic and thermal Free Energies -93.422715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0668 3.0668

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8138 -11.8138 -9.7150 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -92.9104312460 Eh

alpha-alpha T2 = 0.1525326612e-01 E2 = -0.4245515484e-01
alpha-beta T2 = 0.8898645290e-01 E2 = -0.2631067837e+00
beta-beta T2 = 0.1525326612e-01 E2 = -0.4245515484e-01
ANorm 0.1058060955e+01
E2 -0.3480170934e+00
EUMP2 -0.93258448339413e+02
Energy Value Units
HF -92.9104312 Eh
MP2 -93.2584483 Eh
MP3 -93.2582994 Eh
MP4D -93.268462 Eh
MP4DQ -93.2586395 Eh
MP4SDQ -93.2633059 Eh
CCSD -93.2623511 Eh
CCSD(T) -93.2804397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.2880 3.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9209 -11.9209 -9.5533 0.0000 0.0000 0.0000

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