GENERAL INFO

Title: 000081650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52838
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: -577.234937036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4934 -0.1270 -0.0013 0.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8179 -77.6963 -80.0465 -2.7099 -0.0039 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -577.234937998 Eh
Zero-point correction 0.222858 Eh
Thermal correction to Energy 0.234568 Eh
Thermal correction to Enthalpy 0.235512 Eh
Thermal correction to Gibbs Free Energy 0.185615 Eh
Sum of electronic and zero-point Energies -577.012080 Eh
Sum of electronic and thermal Energies -577.000370 Eh
Sum of electronic and thermal Enthalpies -576.999426 Eh
Sum of electronic and thermal Free Energies -577.049323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4923 -0.1309 0.0013 0.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8660 -77.7470 -80.0467 2.6669 -0.0039 -0.0002

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