GENERAL INFO

Title: 000173778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -763.491058296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2574 -0.8621 -0.0419 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8199 -94.4132 -118.5263 -3.3968 -0.1407 1.2132

JOB |

Energies

Energy Value Units
SCF Done: -763.491067148 Eh
Zero-point correction 0.241287 Eh
Thermal correction to Energy 0.254852 Eh
Thermal correction to Enthalpy 0.255796 Eh
Thermal correction to Gibbs Free Energy 0.200004 Eh
Sum of electronic and zero-point Energies -763.249780 Eh
Sum of electronic and thermal Energies -763.236215 Eh
Sum of electronic and thermal Enthalpies -763.235271 Eh
Sum of electronic and thermal Free Energies -763.291063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2592 -0.8587 0.0045 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7985 -94.3579 -118.5878 -3.4270 0.0162 0.0333

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