GENERAL INFO

Title: 000275599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12
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: -616.022854205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5971 0.2908 0.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8269 -81.5808 -89.0656 0.0001 -0.0001 -3.2976

JOB |

Energies

Energy Value Units
SCF Done: -616.022836621 Eh
Zero-point correction 0.224994 Eh
Thermal correction to Energy 0.235658 Eh
Thermal correction to Enthalpy 0.236603 Eh
Thermal correction to Gibbs Free Energy 0.188558 Eh
Sum of electronic and zero-point Energies -615.797842 Eh
Sum of electronic and thermal Energies -615.787178 Eh
Sum of electronic and thermal Enthalpies -615.786234 Eh
Sum of electronic and thermal Free Energies -615.834279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6132 0.2553 0.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8278 -81.9892 -88.6603 0.0000 0.0000 -3.7206

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