GENERAL INFO

Title: 000002093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30
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: -778.971373850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2200 0.0626 0.0428 0.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8025 -118.3161 -128.2721 -1.3507 0.4908 -4.3243

JOB |

Energies

Energy Value Units
SCF Done: -778.971391095 Eh
Zero-point correction 0.439304 Eh
Thermal correction to Energy 0.463090 Eh
Thermal correction to Enthalpy 0.464034 Eh
Thermal correction to Gibbs Free Energy 0.385571 Eh
Sum of electronic and zero-point Energies -778.532088 Eh
Sum of electronic and thermal Energies -778.508301 Eh
Sum of electronic and thermal Enthalpies -778.507357 Eh
Sum of electronic and thermal Free Energies -778.585820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2197 0.0618 -0.0448 0.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7811 -118.0209 -128.5776 1.3123 0.4504 3.9420

Report data Creative Commons License
This HTML file Creative Commons License