GENERAL INFO

Title: 000143840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108351
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: -350.775473273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6925 -0.9928 0.0192 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6473 -51.9979 -58.6172 1.5118 0.0457 -0.1446

JOB |

Energies

Energy Value Units
SCF Done: -350.775465235 Eh
Zero-point correction 0.197864 Eh
Thermal correction to Energy 0.209815 Eh
Thermal correction to Enthalpy 0.210759 Eh
Thermal correction to Gibbs Free Energy 0.160371 Eh
Sum of electronic and zero-point Energies -350.577601 Eh
Sum of electronic and thermal Energies -350.565650 Eh
Sum of electronic and thermal Enthalpies -350.564706 Eh
Sum of electronic and thermal Free Energies -350.615094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7329 -0.9633 0.0035 1.2104

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5113 -52.3400 -58.6217 1.4944 0.0008 0.0081

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