GENERAL INFO

Title: 000048619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1081.77323465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1164 2.5505 -2.3429 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0709 -156.4997 -149.9272 14.0082 7.4279 4.0016

JOB |

Energies

Energy Value Units
SCF Done: -1081.77304704 Eh
Zero-point correction 0.494951 Eh
Thermal correction to Energy 0.519029 Eh
Thermal correction to Enthalpy 0.519973 Eh
Thermal correction to Gibbs Free Energy 0.441488 Eh
Sum of electronic and zero-point Energies -1081.278097 Eh
Sum of electronic and thermal Energies -1081.254018 Eh
Sum of electronic and thermal Enthalpies -1081.253074 Eh
Sum of electronic and thermal Free Energies -1081.331559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1254 2.7882 2.0448 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3547 -157.3286 -148.9577 -12.8780 8.8016 -3.3710

Report data Creative Commons License
This HTML file Creative Commons License