GENERAL INFO

Title: 000069328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -386.464938477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6610 -0.0252 -0.0232 0.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3133 -54.0887 -63.3333 0.6864 0.9938 -0.9712

JOB |

Energies

Energy Value Units
SCF Done: -386.464938591 Eh
Zero-point correction 0.163776 Eh
Thermal correction to Energy 0.173502 Eh
Thermal correction to Enthalpy 0.174446 Eh
Thermal correction to Gibbs Free Energy 0.125277 Eh
Sum of electronic and zero-point Energies -386.301162 Eh
Sum of electronic and thermal Energies -386.291437 Eh
Sum of electronic and thermal Enthalpies -386.290493 Eh
Sum of electronic and thermal Free Energies -386.339662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 0.0174 0.0187 0.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5169 -54.0739 -63.3173 -0.8124 -1.1410 -0.9636

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