GENERAL INFO

Title: 000078453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.087738352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0625 0.5154 -0.0409 0.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6927 -59.3986 -65.1004 0.0088 0.6986 -0.2720

JOB |

Energies

Energy Value Units
SCF Done: -390.087779434 Eh
Zero-point correction 0.229056 Eh
Thermal correction to Energy 0.240442 Eh
Thermal correction to Enthalpy 0.241386 Eh
Thermal correction to Gibbs Free Energy 0.193443 Eh
Sum of electronic and zero-point Energies -389.858723 Eh
Sum of electronic and thermal Energies -389.847338 Eh
Sum of electronic and thermal Enthalpies -389.846393 Eh
Sum of electronic and thermal Free Energies -389.894336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.5173 -0.0513 0.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6375 -59.4353 -65.1318 -0.0934 0.5796 -0.3099

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