GENERAL INFO

Title: 000077243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48186
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: -617.287406703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1406 -0.3277 0.0002 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6094 -82.4565 -101.0140 -0.9215 0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -617.287408353 Eh
Zero-point correction 0.245693 Eh
Thermal correction to Energy 0.258718 Eh
Thermal correction to Enthalpy 0.259662 Eh
Thermal correction to Gibbs Free Energy 0.206702 Eh
Sum of electronic and zero-point Energies -617.041715 Eh
Sum of electronic and thermal Energies -617.028690 Eh
Sum of electronic and thermal Enthalpies -617.027746 Eh
Sum of electronic and thermal Free Energies -617.080706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1462 -0.3081 0.0002 1.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8277 -82.5033 -101.0144 -0.7905 0.0010 -0.0006

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