GENERAL INFO

Title: 000153840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 N 2
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: -839.649835356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4011 -0.4898 -0.0001 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3147 -104.3250 -129.5206 3.4033 0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -839.649833842 Eh
Zero-point correction 0.254564 Eh
Thermal correction to Energy 0.268725 Eh
Thermal correction to Enthalpy 0.269669 Eh
Thermal correction to Gibbs Free Energy 0.213740 Eh
Sum of electronic and zero-point Energies -839.395270 Eh
Sum of electronic and thermal Energies -839.381109 Eh
Sum of electronic and thermal Enthalpies -839.380165 Eh
Sum of electronic and thermal Free Energies -839.436094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3999 0.4932 0.0001 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3369 -104.3003 -129.5207 -3.4284 -0.0008 0.0009

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