GENERAL INFO

Title: 000062539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2
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: -384.572512083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2603 -0.0002 5.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0372 -55.1534 -46.3558 0.0001 0.0348 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -384.572512082 Eh
Zero-point correction 0.146869 Eh
Thermal correction to Energy 0.155898 Eh
Thermal correction to Enthalpy 0.156842 Eh
Thermal correction to Gibbs Free Energy 0.112638 Eh
Sum of electronic and zero-point Energies -384.425643 Eh
Sum of electronic and thermal Energies -384.416615 Eh
Sum of electronic and thermal Enthalpies -384.415670 Eh
Sum of electronic and thermal Free Energies -384.459874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.2603 -0.0001 5.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0371 -55.8923 -46.3558 0.0000 0.0368 -0.0001

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