GENERAL INFO

Title: 000075581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8
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: -385.302950629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3411 0.2329 0.0003 0.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5841 -49.7487 -64.6081 0.7624 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -385.302933974 Eh
Zero-point correction 0.143304 Eh
Thermal correction to Energy 0.150690 Eh
Thermal correction to Enthalpy 0.151634 Eh
Thermal correction to Gibbs Free Energy 0.111530 Eh
Sum of electronic and zero-point Energies -385.159630 Eh
Sum of electronic and thermal Energies -385.152244 Eh
Sum of electronic and thermal Enthalpies -385.151300 Eh
Sum of electronic and thermal Free Energies -385.191404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3490 -0.2209 0.0003 0.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5386 -49.8097 -64.6078 0.7467 -0.0002 0.0005

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