GENERAL INFO

Title: 000142539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76308
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: -390.089527209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -0.3024 0.0001 0.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2692 -60.4385 -64.7359 0.1062 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.089522705 Eh
Zero-point correction 0.227994 Eh
Thermal correction to Energy 0.240057 Eh
Thermal correction to Enthalpy 0.241002 Eh
Thermal correction to Gibbs Free Energy 0.191544 Eh
Sum of electronic and zero-point Energies -389.861529 Eh
Sum of electronic and thermal Energies -389.849465 Eh
Sum of electronic and thermal Enthalpies -389.848521 Eh
Sum of electronic and thermal Free Energies -389.897979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0341 0.3027 0.0001 0.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2697 -60.4483 -64.7358 0.1220 0.0002 0.0000

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