GENERAL INFO

Title: 000141788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -272.229161946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6982 -41.2117 -42.3671 0.0000 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -272.229161945 Eh
Zero-point correction 0.145750 Eh
Thermal correction to Energy 0.152666 Eh
Thermal correction to Enthalpy 0.153610 Eh
Thermal correction to Gibbs Free Energy 0.115292 Eh
Sum of electronic and zero-point Energies -272.083412 Eh
Sum of electronic and thermal Energies -272.076496 Eh
Sum of electronic and thermal Enthalpies -272.075552 Eh
Sum of electronic and thermal Free Energies -272.113870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6982 -41.2117 -42.3671 0.0000 0.0001 0.0000

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