GENERAL INFO

Title: 000141163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -350.785098590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.4620 0.0293 0.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6347 -56.1071 -56.1370 -0.0008 -0.0051 -0.1777

JOB |

Energies

Energy Value Units
SCF Done: -350.785100196 Eh
Zero-point correction 0.204244 Eh
Thermal correction to Energy 0.211802 Eh
Thermal correction to Enthalpy 0.212746 Eh
Thermal correction to Gibbs Free Energy 0.172896 Eh
Sum of electronic and zero-point Energies -350.580856 Eh
Sum of electronic and thermal Energies -350.573298 Eh
Sum of electronic and thermal Enthalpies -350.572354 Eh
Sum of electronic and thermal Free Energies -350.612204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.4618 -0.0309 0.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6347 -56.1161 -56.1357 0.0025 0.0059 -0.1780

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