GENERAL INFO

Title: 000069906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49543
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: -617.288645272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9068 -81.5475 -98.1059 0.0000 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -617.288645273 Eh
Zero-point correction 0.249125 Eh
Thermal correction to Energy 0.260441 Eh
Thermal correction to Enthalpy 0.261386 Eh
Thermal correction to Gibbs Free Energy 0.212487 Eh
Sum of electronic and zero-point Energies -617.039521 Eh
Sum of electronic and thermal Energies -617.028204 Eh
Sum of electronic and thermal Enthalpies -617.027260 Eh
Sum of electronic and thermal Free Energies -617.076158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9068 -81.5475 -98.1059 0.0000 0.0001 0.0001

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