GENERAL INFO

Title: 000027518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -393.696522247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 0.0585 0.0831 0.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5995 -67.6466 -67.5435 -0.2749 0.2237 0.4534

JOB |

Energies

Energy Value Units
SCF Done: -393.696537269 Eh
Zero-point correction 0.297433 Eh
Thermal correction to Energy 0.311311 Eh
Thermal correction to Enthalpy 0.312256 Eh
Thermal correction to Gibbs Free Energy 0.256346 Eh
Sum of electronic and zero-point Energies -393.399104 Eh
Sum of electronic and thermal Energies -393.385226 Eh
Sum of electronic and thermal Enthalpies -393.384282 Eh
Sum of electronic and thermal Free Energies -393.440192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0646 0.0602 0.0828 0.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6053 -67.6270 -67.5497 -0.2748 0.2313 0.4545

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