GENERAL INFO

Title: 000110901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.204262063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0053 0.4215 -3.2936 3.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9179 -76.7384 -75.1995 -1.3482 1.9167 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -577.204218949 Eh
Zero-point correction 0.222920 Eh
Thermal correction to Energy 0.235812 Eh
Thermal correction to Enthalpy 0.236756 Eh
Thermal correction to Gibbs Free Energy 0.183020 Eh
Sum of electronic and zero-point Energies -576.981299 Eh
Sum of electronic and thermal Energies -576.968407 Eh
Sum of electronic and thermal Enthalpies -576.967463 Eh
Sum of electronic and thermal Free Energies -577.021199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0537 -3.1235 1.0806 3.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9102 -75.4712 -76.3622 2.3980 0.4199 -0.5580

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