GENERAL INFO

Title: 000193507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 2
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: -931.709464118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6977 1.8838 4.3364 5.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4828 -136.1091 -146.8541 11.1755 -6.7319 -1.4204

JOB |

Energies

Energy Value Units
SCF Done: -931.709505796 Eh
Zero-point correction 0.497527 Eh
Thermal correction to Energy 0.522285 Eh
Thermal correction to Enthalpy 0.523229 Eh
Thermal correction to Gibbs Free Energy 0.443808 Eh
Sum of electronic and zero-point Energies -931.211979 Eh
Sum of electronic and thermal Energies -931.187221 Eh
Sum of electronic and thermal Enthalpies -931.186277 Eh
Sum of electronic and thermal Free Energies -931.265698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6072 2.0198 -4.3095 5.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1644 -136.7651 -146.9090 -11.4741 -6.8255 1.7613

Report data Creative Commons License
This HTML file Creative Commons License