GENERAL INFO

Title: 000015417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.304629449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1265 -64.8211 -62.3282 0.0000 0.1247 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -391.304629502 Eh
Zero-point correction 0.256765 Eh
Thermal correction to Energy 0.266366 Eh
Thermal correction to Enthalpy 0.267310 Eh
Thermal correction to Gibbs Free Energy 0.220076 Eh
Sum of electronic and zero-point Energies -391.047865 Eh
Sum of electronic and thermal Energies -391.038264 Eh
Sum of electronic and thermal Enthalpies -391.037320 Eh
Sum of electronic and thermal Free Energies -391.084553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1269 -64.8212 -62.3278 0.0000 -0.1206 0.0000

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