GENERAL INFO

Title: 000290087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.556935568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2080 1.9025 4.3490 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1889 -117.1803 -135.9522 0.5390 -14.4998 1.5333

JOB |

Energies

Energy Value Units
SCF Done: -923.556904829 Eh
Zero-point correction 0.356791 Eh
Thermal correction to Energy 0.377465 Eh
Thermal correction to Enthalpy 0.378409 Eh
Thermal correction to Gibbs Free Energy 0.307511 Eh
Sum of electronic and zero-point Energies -923.200113 Eh
Sum of electronic and thermal Energies -923.179440 Eh
Sum of electronic and thermal Enthalpies -923.178496 Eh
Sum of electronic and thermal Free Energies -923.249393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5036 -2.5272 -3.9172 4.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6843 -116.9691 -133.1014 1.4467 16.3170 -1.0413

Report data Creative Commons License
This HTML file Creative Commons License