GENERAL INFO

Title: 000137060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71301
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: -234.252466306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -0.1728 -0.0383 0.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3616 -36.9774 -38.3580 0.1051 0.3445 -0.1846

JOB |

Energies

Energy Value Units
SCF Done: -234.252466854 Eh
Zero-point correction 0.140556 Eh
Thermal correction to Energy 0.147362 Eh
Thermal correction to Enthalpy 0.148306 Eh
Thermal correction to Gibbs Free Energy 0.109988 Eh
Sum of electronic and zero-point Energies -234.111911 Eh
Sum of electronic and thermal Energies -234.105105 Eh
Sum of electronic and thermal Enthalpies -234.104161 Eh
Sum of electronic and thermal Free Energies -234.142479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1185 -0.1740 0.0378 0.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3632 -36.9890 -38.3527 -0.0998 0.3639 0.1836

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