GENERAL INFO

Title: 000144840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32
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: -932.417752222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0001 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4990 -137.1954 -139.4208 -0.0261 -0.0244 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -932.417752112 Eh
Zero-point correction 0.486967 Eh
Thermal correction to Energy 0.512228 Eh
Thermal correction to Enthalpy 0.513172 Eh
Thermal correction to Gibbs Free Energy 0.436335 Eh
Sum of electronic and zero-point Energies -931.930785 Eh
Sum of electronic and thermal Energies -931.905524 Eh
Sum of electronic and thermal Enthalpies -931.904580 Eh
Sum of electronic and thermal Free Energies -931.981417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0001 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1954 -139.4207 -153.4991 0.0000 -0.0079 -0.0120

Report data Creative Commons License
This HTML file Creative Commons License