GENERAL INFO

Title: 000140064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.757424962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2155 -0.7563 0.1774 0.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4308 -51.1821 -52.9763 -0.1918 0.3730 -1.6199

JOB |

Energies

Energy Value Units
SCF Done: -312.757434555 Eh
Zero-point correction 0.195217 Eh
Thermal correction to Energy 0.205283 Eh
Thermal correction to Enthalpy 0.206227 Eh
Thermal correction to Gibbs Free Energy 0.160340 Eh
Sum of electronic and zero-point Energies -312.562218 Eh
Sum of electronic and thermal Energies -312.552151 Eh
Sum of electronic and thermal Enthalpies -312.551207 Eh
Sum of electronic and thermal Free Energies -312.597094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3017 0.7194 -0.2038 0.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5187 -51.2951 -52.9008 0.6071 -0.0367 -1.6704

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