GENERAL INFO

Title: 000021962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13974
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: -503.317651730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3284 -1.0700 0.5440 1.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9022 -73.9445 -76.1345 2.5423 3.0617 -0.2717

JOB |

Energies

Energy Value Units
SCF Done: -503.317673506 Eh
Zero-point correction 0.240384 Eh
Thermal correction to Energy 0.253712 Eh
Thermal correction to Enthalpy 0.254657 Eh
Thermal correction to Gibbs Free Energy 0.199638 Eh
Sum of electronic and zero-point Energies -503.077289 Eh
Sum of electronic and thermal Energies -503.063961 Eh
Sum of electronic and thermal Enthalpies -503.063017 Eh
Sum of electronic and thermal Free Energies -503.118036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3101 -1.1746 -0.3299 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1894 -73.9928 -76.1437 -1.9426 3.4735 -0.0371

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