GENERAL INFO

Title: 000140726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72473
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: -502.105011856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3138 -0.7536 -0.7729 1.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1530 -69.9975 -69.3050 -2.9926 -2.9188 2.3531

JOB |

Energies

Energy Value Units
SCF Done: -502.104949822 Eh
Zero-point correction 0.222792 Eh
Thermal correction to Energy 0.233048 Eh
Thermal correction to Enthalpy 0.233992 Eh
Thermal correction to Gibbs Free Energy 0.186387 Eh
Sum of electronic and zero-point Energies -501.882157 Eh
Sum of electronic and thermal Energies -501.871902 Eh
Sum of electronic and thermal Enthalpies -501.870958 Eh
Sum of electronic and thermal Free Energies -501.918563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3097 -1.0531 0.2585 1.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7515 -67.4904 -71.8482 -3.9304 1.0590 -0.8990

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