GENERAL INFO

Title: methanediol
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Naeem, Muhammad Saad
Formula: CH4O2
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: -190.921758111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1740 -0.0022 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9556 -19.1599 -18.9079 0.0000 -0.0091 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -190.921758111 Eh
Zero-point correction 0.055520 Eh
Thermal correction to Energy 0.059188 Eh
Thermal correction to Enthalpy 0.060132 Eh
Thermal correction to Gibbs Free Energy 0.030609 Eh
Sum of electronic and zero-point Energies -190.866238 Eh
Sum of electronic and thermal Energies -190.862570 Eh
Sum of electronic and thermal Enthalpies -190.861626 Eh
Sum of electronic and thermal Free Energies -190.891149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1740 -0.0022 3.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9556 -19.1599 -18.9079 0.0000 -0.0091 -0.0007

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