GENERAL INFO

Title: 000007649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4227
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: -576.064709916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1649 1.7908 -0.0530 2.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1600 -75.4145 -80.4915 4.6758 0.0411 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -576.064705876 Eh
Zero-point correction 0.200662 Eh
Thermal correction to Energy 0.213343 Eh
Thermal correction to Enthalpy 0.214288 Eh
Thermal correction to Gibbs Free Energy 0.159708 Eh
Sum of electronic and zero-point Energies -575.864044 Eh
Sum of electronic and thermal Energies -575.851363 Eh
Sum of electronic and thermal Enthalpies -575.850418 Eh
Sum of electronic and thermal Free Energies -575.904998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 1.8056 -0.0015 2.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5753 -75.6549 -80.4892 -4.1050 0.0051 -0.0269

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