GENERAL INFO

Title: 000134447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74434
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: -763.492477525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6985 1.2354 -0.0484 2.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2890 -93.0553 -118.5384 -0.5485 0.1622 -1.0384

JOB |

Energies

Energy Value Units
SCF Done: -763.492475886 Eh
Zero-point correction 0.241299 Eh
Thermal correction to Energy 0.254823 Eh
Thermal correction to Enthalpy 0.255767 Eh
Thermal correction to Gibbs Free Energy 0.200120 Eh
Sum of electronic and zero-point Energies -763.251177 Eh
Sum of electronic and thermal Energies -763.237653 Eh
Sum of electronic and thermal Enthalpies -763.236709 Eh
Sum of electronic and thermal Free Energies -763.292356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7001 1.2342 -0.0050 2.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2557 -92.9982 -118.5810 -0.5385 -0.0317 0.0683

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