GENERAL INFO

Title: 000228342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16
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: -390.080796454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2363 0.3077 -0.0921 0.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2174 -60.3218 -65.0614 0.6200 0.9666 -0.1074

JOB |

Energies

Energy Value Units
SCF Done: -390.080783594 Eh
Zero-point correction 0.229304 Eh
Thermal correction to Energy 0.240631 Eh
Thermal correction to Enthalpy 0.241575 Eh
Thermal correction to Gibbs Free Energy 0.193625 Eh
Sum of electronic and zero-point Energies -389.851480 Eh
Sum of electronic and thermal Energies -389.840152 Eh
Sum of electronic and thermal Enthalpies -389.839208 Eh
Sum of electronic and thermal Free Energies -389.887159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 -0.3212 -0.0694 0.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1246 -60.4112 -65.1270 0.6003 -0.8123 -0.0529

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