GENERAL INFO

Title: 000259947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12
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: -654.065709810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7837 0.5258 -0.0002 3.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3568 -83.7402 -106.3819 -0.9822 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -654.065712453 Eh
Zero-point correction 0.228449 Eh
Thermal correction to Energy 0.240690 Eh
Thermal correction to Enthalpy 0.241634 Eh
Thermal correction to Gibbs Free Energy 0.189949 Eh
Sum of electronic and zero-point Energies -653.837263 Eh
Sum of electronic and thermal Energies -653.825022 Eh
Sum of electronic and thermal Enthalpies -653.824078 Eh
Sum of electronic and thermal Free Energies -653.875764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7814 -0.5414 0.0002 3.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6015 -83.7599 -106.3820 0.8898 0.0005 0.0006

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