GENERAL INFO

Title: 000016190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1001.72655369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4179 -1.6170 0.0607 1.6712

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5060 -132.4325 -139.5790 0.6527 -9.2768 -5.3323

JOB |

Energies

Energy Value Units
SCF Done: -1001.72649351 Eh
Zero-point correction 0.397683 Eh
Thermal correction to Energy 0.419733 Eh
Thermal correction to Enthalpy 0.420677 Eh
Thermal correction to Gibbs Free Energy 0.347956 Eh
Sum of electronic and zero-point Energies -1001.328810 Eh
Sum of electronic and thermal Energies -1001.306761 Eh
Sum of electronic and thermal Enthalpies -1001.305817 Eh
Sum of electronic and thermal Free Energies -1001.378538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4485 1.6089 0.0525 1.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5251 -132.2440 -139.6308 0.9603 9.3775 5.1451

Report data Creative Commons License
This HTML file Creative Commons License