GENERAL INFO

Title: 000075650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -539.966002529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3447 0.3395 -0.0590 0.4874

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7643 -70.8307 -87.7654 1.4241 0.1818 0.0332

JOB |

Energies

Energy Value Units
SCF Done: -539.965987249 Eh
Zero-point correction 0.211607 Eh
Thermal correction to Energy 0.222697 Eh
Thermal correction to Enthalpy 0.223641 Eh
Thermal correction to Gibbs Free Energy 0.173323 Eh
Sum of electronic and zero-point Energies -539.754380 Eh
Sum of electronic and thermal Energies -539.743290 Eh
Sum of electronic and thermal Enthalpies -539.742346 Eh
Sum of electronic and thermal Free Energies -539.792664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3347 0.3494 0.0590 0.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7206 -70.9034 -87.7646 -1.4636 0.1951 -0.0419

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