GENERAL INFO

Title: 000085532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54198
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: -617.286381802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7552 0.0216 -0.0087 0.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3417 -81.2884 -100.9525 -0.1044 -0.1428 -0.1608

JOB |

Energies

Energy Value Units
SCF Done: -617.286383054 Eh
Zero-point correction 0.245800 Eh
Thermal correction to Energy 0.258900 Eh
Thermal correction to Enthalpy 0.259845 Eh
Thermal correction to Gibbs Free Energy 0.206470 Eh
Sum of electronic and zero-point Energies -617.040583 Eh
Sum of electronic and thermal Energies -617.027483 Eh
Sum of electronic and thermal Enthalpies -617.026538 Eh
Sum of electronic and thermal Free Energies -617.079913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 0.0245 0.0035 0.7555

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4708 -81.2875 -100.9547 0.0969 -0.0088 -0.0057

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