GENERAL INFO

Title: 000141684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73174
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: -653.998339522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 0.0000 0.0510 1.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7289 -90.7290 -102.9576 0.0005 -0.5545 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -653.998340337 Eh
Zero-point correction 0.228315 Eh
Thermal correction to Energy 0.241607 Eh
Thermal correction to Enthalpy 0.242551 Eh
Thermal correction to Gibbs Free Energy 0.188832 Eh
Sum of electronic and zero-point Energies -653.770025 Eh
Sum of electronic and thermal Energies -653.756733 Eh
Sum of electronic and thermal Enthalpies -653.755789 Eh
Sum of electronic and thermal Free Energies -653.809508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3138 0.0000 0.0470 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9260 -90.7290 -102.9546 -0.0001 0.6643 -0.0001

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