GENERAL INFO

Title: hcho
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: CH2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -114.500472578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1867 0.0000 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5084 -11.9276 -11.4052 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -114.500472578 Eh
Zero-point correction 0.026824 Eh
Thermal correction to Energy 0.029691 Eh
Thermal correction to Enthalpy 0.030635 Eh
Thermal correction to Gibbs Free Energy 0.005161 Eh
Sum of electronic and zero-point Energies -114.473648 Eh
Sum of electronic and thermal Energies -114.470782 Eh
Sum of electronic and thermal Enthalpies -114.469837 Eh
Sum of electronic and thermal Free Energies -114.495312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.1867 0.0000 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.5084 -11.9276 -11.4052 -0.0001 0.0000 0.0000

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