GENERAL INFO

Title: 000143496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77898
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: -388.858588138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3227 0.3726 -0.1100 0.5051

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6185 -60.8116 -60.9884 -0.6503 0.1263 1.3917

JOB |

Energies

Energy Value Units
SCF Done: -388.858502603 Eh
Zero-point correction 0.213150 Eh
Thermal correction to Energy 0.220947 Eh
Thermal correction to Enthalpy 0.221891 Eh
Thermal correction to Gibbs Free Energy 0.180910 Eh
Sum of electronic and zero-point Energies -388.645353 Eh
Sum of electronic and thermal Energies -388.637556 Eh
Sum of electronic and thermal Enthalpies -388.636612 Eh
Sum of electronic and thermal Free Energies -388.677593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2946 0.3968 -0.1036 0.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5506 -60.9665 -60.9536 -0.6621 0.0237 1.4002

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