GENERAL INFO

Title: 000008864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -388.921629573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4236 0.0532 0.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8272 -58.2101 -64.8812 -0.0001 -0.0001 -2.6973

JOB |

Energies

Energy Value Units
SCF Done: -388.921630747 Eh
Zero-point correction 0.209273 Eh
Thermal correction to Energy 0.219894 Eh
Thermal correction to Enthalpy 0.220838 Eh
Thermal correction to Gibbs Free Energy 0.170143 Eh
Sum of electronic and zero-point Energies -388.712358 Eh
Sum of electronic and thermal Energies -388.701737 Eh
Sum of electronic and thermal Enthalpies -388.700793 Eh
Sum of electronic and thermal Free Energies -388.751488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4240 0.0504 0.4270

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8271 -58.3233 -64.8466 0.0000 0.0000 2.7584

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