GENERAL INFO

Title: 000077667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55673
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: -390.094407290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1705 0.0224 0.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3941 -59.2800 -64.1475 0.0000 -0.0001 -0.9712

JOB |

Energies

Energy Value Units
SCF Done: -390.094411617 Eh
Zero-point correction 0.227943 Eh
Thermal correction to Energy 0.240350 Eh
Thermal correction to Enthalpy 0.241294 Eh
Thermal correction to Gibbs Free Energy 0.190676 Eh
Sum of electronic and zero-point Energies -389.866468 Eh
Sum of electronic and thermal Energies -389.854062 Eh
Sum of electronic and thermal Enthalpies -389.853118 Eh
Sum of electronic and thermal Free Energies -389.903735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1702 -0.0241 0.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3940 -59.3037 -64.1267 0.0000 0.0000 1.0232

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