GENERAL INFO

Title: 000015305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14
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: -617.288034004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2472 -0.0010 0.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2299 -82.7384 -100.9310 0.0001 -0.0108 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -617.288034004 Eh
Zero-point correction 0.245273 Eh
Thermal correction to Energy 0.258625 Eh
Thermal correction to Enthalpy 0.259569 Eh
Thermal correction to Gibbs Free Energy 0.205232 Eh
Sum of electronic and zero-point Energies -617.042761 Eh
Sum of electronic and thermal Energies -617.029409 Eh
Sum of electronic and thermal Enthalpies -617.028465 Eh
Sum of electronic and thermal Free Energies -617.082802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2472 0.0010 0.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2299 -82.7403 -100.9310 0.0001 0.0108 -0.0004

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