GENERAL INFO

Title: 000139527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.237498219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5555 -0.0209 0.1495 0.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0391 -38.5553 -38.1265 0.0952 -1.2758 -0.0196

JOB |

Energies

Energy Value Units
SCF Done: -234.237476399 Eh
Zero-point correction 0.137953 Eh
Thermal correction to Energy 0.145759 Eh
Thermal correction to Enthalpy 0.146703 Eh
Thermal correction to Gibbs Free Energy 0.106202 Eh
Sum of electronic and zero-point Energies -234.099523 Eh
Sum of electronic and thermal Energies -234.091717 Eh
Sum of electronic and thermal Enthalpies -234.090773 Eh
Sum of electronic and thermal Free Energies -234.131275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5540 0.0043 -0.1570 0.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1511 -38.5555 -38.1606 -0.0204 1.2827 -0.0011

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