GENERAL INFO

Title: 000062758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44175
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: -617.275181106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3243 -0.0389 0.0002 0.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0509 -81.0467 -101.0039 0.9122 0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -617.275176176 Eh
Zero-point correction 0.246772 Eh
Thermal correction to Energy 0.258501 Eh
Thermal correction to Enthalpy 0.259445 Eh
Thermal correction to Gibbs Free Energy 0.209842 Eh
Sum of electronic and zero-point Energies -617.028404 Eh
Sum of electronic and thermal Energies -617.016675 Eh
Sum of electronic and thermal Enthalpies -617.015731 Eh
Sum of electronic and thermal Free Energies -617.065334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3228 0.0500 0.0002 0.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0163 -81.1144 -101.0043 0.9571 -0.0011 0.0001

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