GENERAL INFO

Title: 000011669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -274.725611565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 -0.5120 -0.0001 0.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2139 -45.4972 -47.8089 -0.7199 -0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -274.725585167 Eh
Zero-point correction 0.189621 Eh
Thermal correction to Energy 0.198795 Eh
Thermal correction to Enthalpy 0.199739 Eh
Thermal correction to Gibbs Free Energy 0.156469 Eh
Sum of electronic and zero-point Energies -274.535964 Eh
Sum of electronic and thermal Energies -274.526790 Eh
Sum of electronic and thermal Enthalpies -274.525846 Eh
Sum of electronic and thermal Free Energies -274.569116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3075 -0.5341 0.0000 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1446 -45.6297 -47.8089 -0.7275 -0.0001 -0.0001

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