GENERAL INFO

Title: 000287105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2
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: -840.805886546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2537 0.2242 -1.2211 1.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9956 -95.9352 -125.5815 0.8746 -4.0943 -2.7815

JOB |

Energies

Energy Value Units
SCF Done: -840.805893625 Eh
Zero-point correction 0.274968 Eh
Thermal correction to Energy 0.290680 Eh
Thermal correction to Enthalpy 0.291624 Eh
Thermal correction to Gibbs Free Energy 0.231219 Eh
Sum of electronic and zero-point Energies -840.530926 Eh
Sum of electronic and thermal Energies -840.515213 Eh
Sum of electronic and thermal Enthalpies -840.514269 Eh
Sum of electronic and thermal Free Energies -840.574674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1931 -0.3071 1.2139 1.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1127 -95.8808 -126.5935 2.1663 2.4762 -0.2554

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