GENERAL INFO

Title: 000144686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -460.701486824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 4.2840 1.0165 4.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3052 -60.8733 -55.3328 -0.0089 -0.0134 -2.4970

JOB |

Energies

Energy Value Units
SCF Done: -460.701494062 Eh
Zero-point correction 0.163904 Eh
Thermal correction to Energy 0.172263 Eh
Thermal correction to Enthalpy 0.173208 Eh
Thermal correction to Gibbs Free Energy 0.130525 Eh
Sum of electronic and zero-point Energies -460.537590 Eh
Sum of electronic and thermal Energies -460.529231 Eh
Sum of electronic and thermal Enthalpies -460.528287 Eh
Sum of electronic and thermal Free Energies -460.570969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.3552 -0.6472 4.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3052 -61.2060 -54.8827 -0.0002 -0.0007 1.7645

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