GENERAL INFO

Title: 000102650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -500.936782612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 3.4507 0.2675 3.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4155 -72.2963 -72.6893 -5.7580 -1.0218 0.3738

JOB |

Energies

Energy Value Units
SCF Done: -500.936775902 Eh
Zero-point correction 0.198930 Eh
Thermal correction to Energy 0.209171 Eh
Thermal correction to Enthalpy 0.210115 Eh
Thermal correction to Gibbs Free Energy 0.163145 Eh
Sum of electronic and zero-point Energies -500.737845 Eh
Sum of electronic and thermal Energies -500.727605 Eh
Sum of electronic and thermal Enthalpies -500.726661 Eh
Sum of electronic and thermal Free Energies -500.773631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2647 3.4521 -0.2433 3.6845

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1435 -72.4838 -72.6683 5.3987 -1.0326 -0.4546

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