GENERAL INFO

Title: 000144376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77265
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: -390.037878915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0690 -0.3348 -0.0087 0.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2020 -61.1383 -64.6843 0.3225 -0.1118 0.0822

JOB |

Energies

Energy Value Units
SCF Done: -390.037875986 Eh
Zero-point correction 0.225710 Eh
Thermal correction to Energy 0.237869 Eh
Thermal correction to Enthalpy 0.238813 Eh
Thermal correction to Gibbs Free Energy 0.187493 Eh
Sum of electronic and zero-point Energies -389.812166 Eh
Sum of electronic and thermal Energies -389.800007 Eh
Sum of electronic and thermal Enthalpies -389.799063 Eh
Sum of electronic and thermal Free Energies -389.850383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0255 -0.3408 0.0000 0.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2450 -61.0660 -64.6873 0.7115 -0.0025 0.0000

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