GENERAL INFO

Title: 000082227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16
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: -390.063934477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 -0.1427 -0.0199 0.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9397 -61.2877 -63.6255 0.6899 -0.4671 1.0101

JOB |

Energies

Energy Value Units
SCF Done: -390.063960110 Eh
Zero-point correction 0.231234 Eh
Thermal correction to Energy 0.241369 Eh
Thermal correction to Enthalpy 0.242314 Eh
Thermal correction to Gibbs Free Energy 0.197195 Eh
Sum of electronic and zero-point Energies -389.832727 Eh
Sum of electronic and thermal Energies -389.822591 Eh
Sum of electronic and thermal Enthalpies -389.821646 Eh
Sum of electronic and thermal Free Energies -389.866765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1467 -0.1430 -0.0271 0.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9630 -61.3611 -63.5489 0.7415 -0.4825 1.0559

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