GENERAL INFO

Title: 000114852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.579502630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5085 -0.9735 -0.8066 2.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6000 -123.4538 -124.6484 -12.3101 2.2913 -1.7387

JOB |

Energies

Energy Value Units
SCF Done: -923.579502706 Eh
Zero-point correction 0.360451 Eh
Thermal correction to Energy 0.379144 Eh
Thermal correction to Enthalpy 0.380088 Eh
Thermal correction to Gibbs Free Energy 0.314522 Eh
Sum of electronic and zero-point Energies -923.219052 Eh
Sum of electronic and thermal Energies -923.200359 Eh
Sum of electronic and thermal Enthalpies -923.199415 Eh
Sum of electronic and thermal Free Energies -923.264981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5176 -0.9420 -0.8151 2.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9382 -123.5962 -124.6593 -12.5906 2.0044 -1.7011

Report data Creative Commons License
This HTML file Creative Commons License