GENERAL INFO

Title: 000141395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73388
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: -272.258936535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 0.0000 -0.1142 0.1787

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5574 -44.0440 -41.5648 -0.0001 1.2131 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -272.258923346 Eh
Zero-point correction 0.148115 Eh
Thermal correction to Energy 0.153950 Eh
Thermal correction to Enthalpy 0.154894 Eh
Thermal correction to Gibbs Free Energy 0.118799 Eh
Sum of electronic and zero-point Energies -272.110808 Eh
Sum of electronic and thermal Energies -272.104973 Eh
Sum of electronic and thermal Enthalpies -272.104029 Eh
Sum of electronic and thermal Free Energies -272.140124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1346 0.0000 -0.1178 0.1788

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5065 -44.0440 -41.6357 0.0000 -1.2470 -0.0005

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