GENERAL INFO

Title: 000038021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22
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: -583.986720176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 0.2968 0.0608 0.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3681 -89.2398 -95.9660 0.4083 0.1337 -0.0806

JOB |

Energies

Energy Value Units
SCF Done: -583.986718098 Eh
Zero-point correction 0.326004 Eh
Thermal correction to Energy 0.341842 Eh
Thermal correction to Enthalpy 0.342787 Eh
Thermal correction to Gibbs Free Energy 0.284303 Eh
Sum of electronic and zero-point Energies -583.660714 Eh
Sum of electronic and thermal Energies -583.644876 Eh
Sum of electronic and thermal Enthalpies -583.643932 Eh
Sum of electronic and thermal Free Energies -583.702415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1448 0.2978 0.0592 0.3363

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3616 -89.2405 -95.9650 0.4263 0.1426 -0.1207

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