GENERAL INFO

Title: 000191272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -847.433310457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6270 -2.4989 0.2181 2.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4731 -120.5812 -110.6436 8.7074 -3.7894 2.3097

JOB |

Energies

Energy Value Units
SCF Done: -847.433289504 Eh
Zero-point correction 0.346300 Eh
Thermal correction to Energy 0.364157 Eh
Thermal correction to Enthalpy 0.365101 Eh
Thermal correction to Gibbs Free Energy 0.302920 Eh
Sum of electronic and zero-point Energies -847.086990 Eh
Sum of electronic and thermal Energies -847.069132 Eh
Sum of electronic and thermal Enthalpies -847.068188 Eh
Sum of electronic and thermal Free Energies -847.130370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6322 -2.4775 0.3712 2.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3816 -119.9024 -111.0004 8.2645 -4.4207 3.0200

Report data Creative Commons License
This HTML file Creative Commons License