GENERAL INFO

Title: 000014896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9071
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: -390.060210507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5033 -0.6054 -0.1753 0.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7939 -62.1054 -63.6041 -1.3300 -1.2909 0.6544

JOB |

Energies

Energy Value Units
SCF Done: -390.060262463 Eh
Zero-point correction 0.232205 Eh
Thermal correction to Energy 0.242047 Eh
Thermal correction to Enthalpy 0.242991 Eh
Thermal correction to Gibbs Free Energy 0.198384 Eh
Sum of electronic and zero-point Energies -389.828058 Eh
Sum of electronic and thermal Energies -389.818216 Eh
Sum of electronic and thermal Enthalpies -389.817272 Eh
Sum of electronic and thermal Free Energies -389.861878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 0.6163 0.1956 0.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7853 -62.2654 -63.4972 1.2956 1.4281 0.6706

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