GENERAL INFO

Title: 000275537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173700
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: -886.509660714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8551 -2.1353 -1.7624 3.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3800 -113.8245 -131.1955 -12.3338 4.6304 1.5765

JOB |

Energies

Energy Value Units
SCF Done: -886.509654964 Eh
Zero-point correction 0.360757 Eh
Thermal correction to Energy 0.379529 Eh
Thermal correction to Enthalpy 0.380473 Eh
Thermal correction to Gibbs Free Energy 0.315720 Eh
Sum of electronic and zero-point Energies -886.148898 Eh
Sum of electronic and thermal Energies -886.130126 Eh
Sum of electronic and thermal Enthalpies -886.129181 Eh
Sum of electronic and thermal Free Energies -886.193935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8648 -2.1622 -1.7186 3.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8911 -113.9309 -131.2829 -12.6460 4.4523 1.3249

Report data Creative Commons License
This HTML file Creative Commons License