GENERAL INFO

Title: 000186824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.742929112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0470 -2.1475 -0.9629 2.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1628 -94.7195 -84.6063 0.7269 -3.0112 -0.2665

JOB |

Energies

Energy Value Units
SCF Done: -655.742849472 Eh
Zero-point correction 0.281209 Eh
Thermal correction to Energy 0.295572 Eh
Thermal correction to Enthalpy 0.296516 Eh
Thermal correction to Gibbs Free Energy 0.240782 Eh
Sum of electronic and zero-point Energies -655.461640 Eh
Sum of electronic and thermal Energies -655.447277 Eh
Sum of electronic and thermal Enthalpies -655.446333 Eh
Sum of electronic and thermal Free Energies -655.502068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0739 1.3556 1.9083 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4642 -91.8549 -87.3772 -2.4569 1.9435 -4.5364

Report data Creative Commons License
This HTML file Creative Commons License