GENERAL INFO

Title: 000102221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1043.68825128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8075 -1.7879 1.3960 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1239 -138.2165 -148.1579 7.4197 10.9910 -5.7646

JOB |

Energies

Energy Value Units
SCF Done: -1043.68823961 Eh
Zero-point correction 0.489098 Eh
Thermal correction to Energy 0.512534 Eh
Thermal correction to Enthalpy 0.513478 Eh
Thermal correction to Gibbs Free Energy 0.438490 Eh
Sum of electronic and zero-point Energies -1043.199142 Eh
Sum of electronic and thermal Energies -1043.175706 Eh
Sum of electronic and thermal Enthalpies -1043.174761 Eh
Sum of electronic and thermal Free Energies -1043.249749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8105 -1.8153 -1.3584 2.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0803 -138.1555 -148.4300 -7.2117 11.1856 5.5313

Report data Creative Commons License
This HTML file Creative Commons License