GENERAL INFO

Title: hcooh
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: CH2O2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -189.747168363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8428 2.6277 0.0001 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1924 -16.2115 -16.6070 -1.5516 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -189.747168363 Eh
Zero-point correction 0.033533 Eh
Thermal correction to Energy 0.036769 Eh
Thermal correction to Enthalpy 0.037713 Eh
Thermal correction to Gibbs Free Energy 0.009446 Eh
Sum of electronic and zero-point Energies -189.713635 Eh
Sum of electronic and thermal Energies -189.710400 Eh
Sum of electronic and thermal Enthalpies -189.709456 Eh
Sum of electronic and thermal Free Energies -189.737723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8428 2.6277 0.0001 3.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.1924 -16.2115 -16.6070 -1.5516 0.0000 0.0001

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