GENERAL INFO

Title: 000102596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81925
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: -390.074811950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5302 0.7700 0.0098 0.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0482 -59.5064 -64.7299 2.1272 0.0004 0.0266

JOB |

Energies

Energy Value Units
SCF Done: -390.074810580 Eh
Zero-point correction 0.229863 Eh
Thermal correction to Energy 0.241241 Eh
Thermal correction to Enthalpy 0.242185 Eh
Thermal correction to Gibbs Free Energy 0.191304 Eh
Sum of electronic and zero-point Energies -389.844948 Eh
Sum of electronic and thermal Energies -389.833570 Eh
Sum of electronic and thermal Enthalpies -389.832626 Eh
Sum of electronic and thermal Free Energies -389.883506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5273 -0.7720 0.0033 0.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2455 -59.5426 -64.7296 -2.3033 0.0284 -0.0466

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