GENERAL INFO

Title: 000146751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78460
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: -654.143692851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 0.4364 -0.0003 0.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0318 -83.3240 -105.9489 -1.3021 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.143730097 Eh
Zero-point correction 0.230783 Eh
Thermal correction to Energy 0.242866 Eh
Thermal correction to Enthalpy 0.243810 Eh
Thermal correction to Gibbs Free Energy 0.193138 Eh
Sum of electronic and zero-point Energies -653.912947 Eh
Sum of electronic and thermal Energies -653.900864 Eh
Sum of electronic and thermal Enthalpies -653.899920 Eh
Sum of electronic and thermal Free Energies -653.950592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1686 0.4429 0.0003 0.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9216 -83.4485 -105.9495 1.3099 -0.0001 -0.0001

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