ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group

Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -363.637445726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1987 1.2685 0.8707 2.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0085 -48.3058 -55.0696 2.9878 2.3852 -1.5361

JOB |

Energies

Energy Value Units
SCF Done: -363.637445726 Eh
Zero-point correction 0.123339 Eh
Thermal correction to Energy 0.129697 Eh
Thermal correction to Enthalpy 0.130641 Eh
Thermal correction to Gibbs Free Energy 0.092870 Eh
Sum of electronic and zero-point Energies -363.514107 Eh
Sum of electronic and thermal Energies -363.507749 Eh
Sum of electronic and thermal Enthalpies -363.506805 Eh
Sum of electronic and thermal Free Energies -363.544576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1987 1.2685 0.8707 2.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0085 -48.3057 -55.0696 2.9878 2.3852 -1.5361

JOB |

Energies

Energy Value Units
SCF Done: -361.442607190 Eh

alpha-alpha T2 = 0.7036414537e-01 E2 = -0.1910569608e+00
alpha-beta T2 = 0.3639569924e+00 E2 = -0.1104212383e+01
beta-beta T2 = 0.7036414537e-01 E2 = -0.1910569608e+00
ANorm 0.1226656139e+01
E2 -0.1486326305e+01
EUMP2 -0.36292893349476e+03
Energy Value Units
HF -361.4426072 Eh
MP2 -362.9289335 Eh
MP3 -362.9487581 Eh
MP4D -362.9853809 Eh
MP4DQ -362.9352002 Eh
MP4SDQ -362.9493457 Eh
CCSD -362.9487947 Eh
CCSD(T) -363.0343632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1591 1.2505 0.9630 2.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6041 -48.6635 -55.5877 2.9239 2.6905 -1.6993

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