GENERAL INFO

Title: 000034454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21234
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: -617.285340041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 0.7226 0.0000 0.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4393 -81.3314 -100.9789 0.4433 0.0008 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -617.285342901 Eh
Zero-point correction 0.246385 Eh
Thermal correction to Energy 0.259178 Eh
Thermal correction to Enthalpy 0.260122 Eh
Thermal correction to Gibbs Free Energy 0.207963 Eh
Sum of electronic and zero-point Energies -617.038958 Eh
Sum of electronic and thermal Energies -617.026165 Eh
Sum of electronic and thermal Enthalpies -617.025221 Eh
Sum of electronic and thermal Free Energies -617.077380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0113 0.7225 0.0000 0.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4343 -81.4400 -100.9789 0.4215 0.0008 0.0002

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