GENERAL INFO

Title: 000093360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59350
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: -617.286973969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7911 0.1137 -0.0062 0.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9514 -80.7492 -100.9534 -0.8402 -0.1513 -0.1992

JOB |

Energies

Energy Value Units
SCF Done: -617.286995841 Eh
Zero-point correction 0.245964 Eh
Thermal correction to Energy 0.259020 Eh
Thermal correction to Enthalpy 0.259964 Eh
Thermal correction to Gibbs Free Energy 0.206676 Eh
Sum of electronic and zero-point Energies -617.041032 Eh
Sum of electronic and thermal Energies -617.027976 Eh
Sum of electronic and thermal Enthalpies -617.027032 Eh
Sum of electronic and thermal Free Energies -617.080320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7862 0.1449 0.0016 0.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9741 -80.8171 -100.9581 -0.8627 0.0064 -0.0014

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