GENERAL INFO

Title: 000180585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.610752290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0640 0.1106 -0.0672 0.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8355 -57.2004 -59.9826 0.4961 0.5402 0.2608

JOB |

Energies

Energy Value Units
SCF Done: -387.610735287 Eh
Zero-point correction 0.189413 Eh
Thermal correction to Energy 0.196592 Eh
Thermal correction to Enthalpy 0.197536 Eh
Thermal correction to Gibbs Free Energy 0.158166 Eh
Sum of electronic and zero-point Energies -387.421322 Eh
Sum of electronic and thermal Energies -387.414143 Eh
Sum of electronic and thermal Enthalpies -387.413199 Eh
Sum of electronic and thermal Free Energies -387.452569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0668 0.1092 -0.0669 0.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8287 -57.2210 -59.9694 0.5603 0.5314 0.2451

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