GENERAL INFO

Title: 000010038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -152.402783349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7974 -0.0020 0.0045 1.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.9316 -16.1902 -18.1213 0.0070 -0.0093 1.7580

JOB |

Energies

Energy Value Units
SCF Done: -152.402781407 Eh
Zero-point correction 0.030881 Eh
Thermal correction to Energy 0.034417 Eh
Thermal correction to Enthalpy 0.035361 Eh
Thermal correction to Gibbs Free Energy 0.007219 Eh
Sum of electronic and zero-point Energies -152.371900 Eh
Sum of electronic and thermal Energies -152.368365 Eh
Sum of electronic and thermal Enthalpies -152.367421 Eh
Sum of electronic and thermal Free Energies -152.395563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7974 -0.0004 0.0059 1.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.0746 -15.1500 -19.1614 0.0010 0.0126 0.0000

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