GENERAL INFO

Title: 000017090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18
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: -391.260029551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 -0.1535 -0.0124 0.1919

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6302 -63.4607 -63.8917 -2.5109 2.5233 0.8648

JOB |

Energies

Energy Value Units
SCF Done: -391.259982077 Eh
Zero-point correction 0.249696 Eh
Thermal correction to Energy 0.262891 Eh
Thermal correction to Enthalpy 0.263836 Eh
Thermal correction to Gibbs Free Energy 0.209387 Eh
Sum of electronic and zero-point Energies -391.010286 Eh
Sum of electronic and thermal Energies -390.997091 Eh
Sum of electronic and thermal Enthalpies -390.996147 Eh
Sum of electronic and thermal Free Energies -391.050595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1203 -0.1480 0.0251 0.1923

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5627 -62.9577 -64.4582 -1.8657 2.9981 0.6398

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