GENERAL INFO

Title: 000070988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.113732764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3632 -1.8868 0.5714 4.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9505 -67.2569 -74.6986 8.7860 -0.2558 2.9163

JOB |

Energies

Energy Value Units
SCF Done: -502.113734438 Eh
Zero-point correction 0.218582 Eh
Thermal correction to Energy 0.230914 Eh
Thermal correction to Enthalpy 0.231858 Eh
Thermal correction to Gibbs Free Energy 0.177046 Eh
Sum of electronic and zero-point Energies -501.895153 Eh
Sum of electronic and thermal Energies -501.882820 Eh
Sum of electronic and thermal Enthalpies -501.881876 Eh
Sum of electronic and thermal Free Energies -501.936688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3555 1.9043 -0.5723 4.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4674 -67.2996 -74.6396 -9.1418 0.2199 2.9168

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