GENERAL INFO

Title: 000297641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.489129111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5253 0.8651 -0.8818 2.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8538 -121.9169 -123.6418 3.4232 -2.4078 4.4187

JOB |

Energies

Energy Value Units
SCF Done: -886.488889076 Eh
Zero-point correction 0.363862 Eh
Thermal correction to Energy 0.381231 Eh
Thermal correction to Enthalpy 0.382175 Eh
Thermal correction to Gibbs Free Energy 0.317454 Eh
Sum of electronic and zero-point Energies -886.125027 Eh
Sum of electronic and thermal Energies -886.107658 Eh
Sum of electronic and thermal Enthalpies -886.106714 Eh
Sum of electronic and thermal Free Energies -886.171435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4942 0.3000 -1.2619 2.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0599 -118.7066 -126.6535 1.7223 -4.0805 1.7736

Report data Creative Commons License
This HTML file Creative Commons License