GENERAL INFO

Title: 000135977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70013
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: -654.084609822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1713 0.0000 0.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4413 -95.2262 -92.9690 0.0001 -4.3386 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -654.084610677 Eh
Zero-point correction 0.229260 Eh
Thermal correction to Energy 0.241397 Eh
Thermal correction to Enthalpy 0.242342 Eh
Thermal correction to Gibbs Free Energy 0.190524 Eh
Sum of electronic and zero-point Energies -653.855351 Eh
Sum of electronic and thermal Energies -653.843213 Eh
Sum of electronic and thermal Enthalpies -653.842269 Eh
Sum of electronic and thermal Free Energies -653.894087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1713 0.0000 0.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4253 -95.2212 -92.9850 0.0000 -4.3302 0.0000

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