GENERAL INFO

Title: 000154889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97339
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: -577.259943291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6615 1.1613 -0.7240 1.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6141 -83.6454 -77.0601 6.4942 0.7759 -2.3917

JOB |

Energies

Energy Value Units
SCF Done: -577.259941752 Eh
Zero-point correction 0.222886 Eh
Thermal correction to Energy 0.236046 Eh
Thermal correction to Enthalpy 0.236990 Eh
Thermal correction to Gibbs Free Energy 0.181849 Eh
Sum of electronic and zero-point Energies -577.037056 Eh
Sum of electronic and thermal Energies -577.023896 Eh
Sum of electronic and thermal Enthalpies -577.022951 Eh
Sum of electronic and thermal Free Energies -577.078093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6752 -1.1812 -0.6777 1.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1714 -83.6072 -77.2170 6.5038 -0.8411 2.6714

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