GENERAL INFO

Title: 000106442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.299429071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2501 -0.6719 1.1539 1.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2011 -66.9642 -75.1497 -0.5516 -0.5994 -1.0232

JOB |

Energies

Energy Value Units
SCF Done: -503.299405897 Eh
Zero-point correction 0.241210 Eh
Thermal correction to Energy 0.253887 Eh
Thermal correction to Enthalpy 0.254832 Eh
Thermal correction to Gibbs Free Energy 0.200359 Eh
Sum of electronic and zero-point Energies -503.058196 Eh
Sum of electronic and thermal Energies -503.045518 Eh
Sum of electronic and thermal Enthalpies -503.044574 Eh
Sum of electronic and thermal Free Energies -503.099047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 -0.7001 -1.2040 1.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7017 -66.9699 -75.2239 0.2988 -0.5864 0.9548

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