GENERAL INFO

Title: 000081992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1
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: -784.331326805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2617 4.3997 -0.0006 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9032 -114.3869 -122.2297 -13.3674 0.0024 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -784.331322675 Eh
Zero-point correction 0.236074 Eh
Thermal correction to Energy 0.250241 Eh
Thermal correction to Enthalpy 0.251185 Eh
Thermal correction to Gibbs Free Energy 0.195069 Eh
Sum of electronic and zero-point Energies -784.095249 Eh
Sum of electronic and thermal Energies -784.081082 Eh
Sum of electronic and thermal Enthalpies -784.080138 Eh
Sum of electronic and thermal Free Energies -784.136253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2347 -4.4134 -0.0006 4.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7991 -114.7384 -122.2297 -13.3591 -0.0023 -0.0045

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