GENERAL INFO

Title: 000015565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12
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: -654.143636839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0537 -0.0236 -0.0003 1.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3978 -83.9927 -105.9270 0.4217 -0.0017 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.143638503 Eh
Zero-point correction 0.230639 Eh
Thermal correction to Energy 0.242835 Eh
Thermal correction to Enthalpy 0.243779 Eh
Thermal correction to Gibbs Free Energy 0.192736 Eh
Sum of electronic and zero-point Energies -653.913000 Eh
Sum of electronic and thermal Energies -653.900803 Eh
Sum of electronic and thermal Enthalpies -653.899859 Eh
Sum of electronic and thermal Free Energies -653.950902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0533 0.0360 0.0004 1.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4958 -84.0014 -105.9271 -0.3907 0.0014 0.0001

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