GENERAL INFO

Title: 000089232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.935079643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3854 3.9257 0.2987 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9823 -77.3184 -72.8229 -4.2295 -0.7210 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -500.935079455 Eh
Zero-point correction 0.199134 Eh
Thermal correction to Energy 0.209309 Eh
Thermal correction to Enthalpy 0.210254 Eh
Thermal correction to Gibbs Free Energy 0.163512 Eh
Sum of electronic and zero-point Energies -500.735945 Eh
Sum of electronic and thermal Energies -500.725770 Eh
Sum of electronic and thermal Enthalpies -500.724826 Eh
Sum of electronic and thermal Free Energies -500.771568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 -3.9320 -0.4097 3.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4817 -78.0515 -72.8340 2.8698 0.7207 -0.2085

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