GENERAL INFO

Title: 000114453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -505.704224015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1528 3.1565 0.8838 3.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0729 -84.0819 -74.3820 -7.1083 -1.4105 -2.4155

JOB |

Energies

Energy Value Units
SCF Done: -505.704219040 Eh
Zero-point correction 0.285539 Eh
Thermal correction to Energy 0.299640 Eh
Thermal correction to Enthalpy 0.300584 Eh
Thermal correction to Gibbs Free Energy 0.243531 Eh
Sum of electronic and zero-point Energies -505.418680 Eh
Sum of electronic and thermal Energies -505.404579 Eh
Sum of electronic and thermal Enthalpies -505.403635 Eh
Sum of electronic and thermal Free Energies -505.460688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0628 -3.1441 -0.9376 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6838 -84.7097 -74.3991 7.1664 1.5700 -2.5404

Report data Creative Commons License
This HTML file Creative Commons License