GENERAL INFO

Title: 000098100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62179
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: -763.476559607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6298 0.1655 0.9803 5.7169

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1999 -103.6473 -112.4599 13.4941 -11.9207 -9.3579

JOB |

Energies

Energy Value Units
SCF Done: -763.476538512 Eh
Zero-point correction 0.240565 Eh
Thermal correction to Energy 0.254504 Eh
Thermal correction to Enthalpy 0.255448 Eh
Thermal correction to Gibbs Free Energy 0.198148 Eh
Sum of electronic and zero-point Energies -763.235973 Eh
Sum of electronic and thermal Energies -763.222034 Eh
Sum of electronic and thermal Enthalpies -763.221090 Eh
Sum of electronic and thermal Free Energies -763.278391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6363 0.1416 -0.9466 5.7170

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4094 -95.7433 -118.0857 -17.7570 0.3935 2.9586

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