GENERAL INFO

Title: 000067144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41464
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: -538.001953950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2681 4.2372 0.0067 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6540 -67.4881 -73.4183 -0.8829 0.0114 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -538.001953493 Eh
Zero-point correction 0.194664 Eh
Thermal correction to Energy 0.206712 Eh
Thermal correction to Enthalpy 0.207656 Eh
Thermal correction to Gibbs Free Energy 0.156052 Eh
Sum of electronic and zero-point Energies -537.807290 Eh
Sum of electronic and thermal Energies -537.795242 Eh
Sum of electronic and thermal Enthalpies -537.794298 Eh
Sum of electronic and thermal Free Energies -537.845901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3028 -4.2102 -0.0023 5.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4881 -68.1504 -73.4183 -1.0400 -0.0108 -0.0055

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