GENERAL INFO

Title: 000226411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22
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: -583.988927955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 0.1899 -0.1255 0.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5460 -89.0709 -96.0420 0.1526 1.1055 1.2939

JOB |

Energies

Energy Value Units
SCF Done: -583.988916362 Eh
Zero-point correction 0.328028 Eh
Thermal correction to Energy 0.343480 Eh
Thermal correction to Enthalpy 0.344424 Eh
Thermal correction to Gibbs Free Energy 0.286340 Eh
Sum of electronic and zero-point Energies -583.660888 Eh
Sum of electronic and thermal Energies -583.645436 Eh
Sum of electronic and thermal Enthalpies -583.644492 Eh
Sum of electronic and thermal Free Energies -583.702577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2669 0.1984 -0.1281 0.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5806 -89.1083 -96.0060 0.1076 1.2416 1.2896

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