GENERAL INFO

Title: 000016846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -538.024691522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0959 2.1624 0.0030 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7284 -72.5599 -73.5047 1.1794 -0.0087 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -538.024691743 Eh
Zero-point correction 0.195672 Eh
Thermal correction to Energy 0.207574 Eh
Thermal correction to Enthalpy 0.208518 Eh
Thermal correction to Gibbs Free Energy 0.155797 Eh
Sum of electronic and zero-point Energies -537.829020 Eh
Sum of electronic and thermal Energies -537.817118 Eh
Sum of electronic and thermal Enthalpies -537.816174 Eh
Sum of electronic and thermal Free Energies -537.868895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -2.1620 0.0000 2.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7620 -72.6737 -73.5047 -0.6520 0.0014 -0.0015

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