GENERAL INFO

Title: 000073714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43263
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: -234.280602171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7317 0.0001 -0.0001 0.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4623 -36.3281 -38.7690 -0.0001 0.0004 0.4154

JOB |

Energies

Energy Value Units
SCF Done: -234.280606587 Eh
Zero-point correction 0.142649 Eh
Thermal correction to Energy 0.148565 Eh
Thermal correction to Enthalpy 0.149509 Eh
Thermal correction to Gibbs Free Energy 0.113298 Eh
Sum of electronic and zero-point Energies -234.137957 Eh
Sum of electronic and thermal Energies -234.132042 Eh
Sum of electronic and thermal Enthalpies -234.131097 Eh
Sum of electronic and thermal Free Energies -234.167308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7317 0.0001 0.0001 0.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5175 -36.3218 -38.7753 0.0000 0.0005 -0.3965

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