GENERAL INFO

Title: 000087389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55950
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: -617.287973363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 0.5065 -0.0157 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2818 -82.3082 -100.9114 -0.4136 -0.1193 -0.6276

JOB |

Energies

Energy Value Units
SCF Done: -617.287968745 Eh
Zero-point correction 0.245398 Eh
Thermal correction to Energy 0.258738 Eh
Thermal correction to Enthalpy 0.259682 Eh
Thermal correction to Gibbs Free Energy 0.205280 Eh
Sum of electronic and zero-point Energies -617.042571 Eh
Sum of electronic and thermal Energies -617.029231 Eh
Sum of electronic and thermal Enthalpies -617.028287 Eh
Sum of electronic and thermal Free Energies -617.082689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 -0.5080 0.0019 0.5121

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2684 -82.3450 -100.9336 -0.3217 -0.0095 0.0018

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