GENERAL INFO

Title: 000093447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32
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: -589.950059154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1046 -0.0968 0.0039 0.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0955 -101.5829 -99.5127 -0.5509 0.6456 -0.3753

JOB |

Energies

Energy Value Units
SCF Done: -589.950017965 Eh
Zero-point correction 0.435696 Eh
Thermal correction to Energy 0.456615 Eh
Thermal correction to Enthalpy 0.457559 Eh
Thermal correction to Gibbs Free Energy 0.383472 Eh
Sum of electronic and zero-point Energies -589.514322 Eh
Sum of electronic and thermal Energies -589.493403 Eh
Sum of electronic and thermal Enthalpies -589.492459 Eh
Sum of electronic and thermal Free Energies -589.566546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1035 0.0973 -0.0116 0.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1198 -101.6098 -99.4505 0.5136 -0.6500 -0.2547

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