GENERAL INFO

Title: 000159033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -576.052761953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4251 -1.4956 0.1035 2.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8747 -71.3692 -81.1564 -6.5696 1.9405 0.6352

JOB |

Energies

Energy Value Units
SCF Done: -576.052769067 Eh
Zero-point correction 0.201388 Eh
Thermal correction to Energy 0.213339 Eh
Thermal correction to Enthalpy 0.214283 Eh
Thermal correction to Gibbs Free Energy 0.164036 Eh
Sum of electronic and zero-point Energies -575.851381 Eh
Sum of electronic and thermal Energies -575.839430 Eh
Sum of electronic and thermal Enthalpies -575.838486 Eh
Sum of electronic and thermal Free Energies -575.888733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4025 1.5330 -0.0793 2.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2183 -71.4588 -81.1317 6.3704 -1.8143 0.7957

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