GENERAL INFO

Title: 000108808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85746
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: -502.074122583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6734 0.8188 -1.2003 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0560 -69.3615 -68.4030 4.2597 -3.6666 1.1019

JOB |

Energies

Energy Value Units
SCF Done: -502.074092903 Eh
Zero-point correction 0.221695 Eh
Thermal correction to Energy 0.231370 Eh
Thermal correction to Enthalpy 0.232314 Eh
Thermal correction to Gibbs Free Energy 0.186456 Eh
Sum of electronic and zero-point Energies -501.852398 Eh
Sum of electronic and thermal Energies -501.842723 Eh
Sum of electronic and thermal Enthalpies -501.841779 Eh
Sum of electronic and thermal Free Energies -501.887637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6698 0.7171 -1.2711 3.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9025 -69.1037 -68.6201 3.7412 -4.0573 1.1103

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