GENERAL INFO

Title: 000140638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72548
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: -350.807797662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3932 0.0194 -0.1824 0.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4513 -56.1063 -55.4224 0.2760 -0.8591 -0.1481

JOB |

Energies

Energy Value Units
SCF Done: -350.807705120 Eh
Zero-point correction 0.203454 Eh
Thermal correction to Energy 0.213104 Eh
Thermal correction to Enthalpy 0.214048 Eh
Thermal correction to Gibbs Free Energy 0.168624 Eh
Sum of electronic and zero-point Energies -350.604251 Eh
Sum of electronic and thermal Energies -350.594601 Eh
Sum of electronic and thermal Enthalpies -350.593657 Eh
Sum of electronic and thermal Free Energies -350.639081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3926 0.0150 -0.1832 0.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4803 -56.1370 -55.3764 0.0482 0.9030 0.0053

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