GENERAL INFO

Title: 000028481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.123313894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 0.0855 -0.0677 0.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1102 -93.4492 -93.5478 -0.5632 1.6989 0.1511

JOB |

Energies

Energy Value Units
SCF Done: -585.123276001 Eh
Zero-point correction 0.350211 Eh
Thermal correction to Energy 0.365612 Eh
Thermal correction to Enthalpy 0.366556 Eh
Thermal correction to Gibbs Free Energy 0.310114 Eh
Sum of electronic and zero-point Energies -584.773065 Eh
Sum of electronic and thermal Energies -584.757664 Eh
Sum of electronic and thermal Enthalpies -584.756720 Eh
Sum of electronic and thermal Free Energies -584.813162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 -0.0822 -0.0647 0.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2358 -93.4285 -93.4541 -0.5700 -1.7155 -0.0958

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