GENERAL INFO

Title: 000010401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7623
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: -384.595269146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1443 -1.0837 -1.6984 5.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6293 -46.4532 -46.8458 -3.3186 -2.8807 -0.7555

JOB |

Energies

Energy Value Units
SCF Done: -384.595267534 Eh
Zero-point correction 0.152699 Eh
Thermal correction to Energy 0.160161 Eh
Thermal correction to Enthalpy 0.161105 Eh
Thermal correction to Gibbs Free Energy 0.120965 Eh
Sum of electronic and zero-point Energies -384.442569 Eh
Sum of electronic and thermal Energies -384.435106 Eh
Sum of electronic and thermal Enthalpies -384.434162 Eh
Sum of electronic and thermal Free Energies -384.474303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1468 1.0560 1.7083 5.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2368 -46.4290 -46.9033 3.3381 3.0772 -0.7617

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