GENERAL INFO

Title: 000067459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -670.188534013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7935 -1.9599 0.0000 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5805 -78.8643 -107.0713 4.1480 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -670.188538704 Eh
Zero-point correction 0.220342 Eh
Thermal correction to Energy 0.231974 Eh
Thermal correction to Enthalpy 0.232919 Eh
Thermal correction to Gibbs Free Energy 0.182864 Eh
Sum of electronic and zero-point Energies -669.968197 Eh
Sum of electronic and thermal Energies -669.956564 Eh
Sum of electronic and thermal Enthalpies -669.955620 Eh
Sum of electronic and thermal Free Energies -670.005674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8082 1.9539 0.0000 2.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5360 -78.9118 -107.0716 -4.1715 -0.0001 -0.0001

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