GENERAL INFO

Title: 000097666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -686.211051304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9649 -3.1721 0.0001 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5667 -80.1805 -105.1480 6.8833 -0.0002 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -686.211052991 Eh
Zero-point correction 0.208232 Eh
Thermal correction to Energy 0.219750 Eh
Thermal correction to Enthalpy 0.220694 Eh
Thermal correction to Gibbs Free Energy 0.170799 Eh
Sum of electronic and zero-point Energies -686.002821 Eh
Sum of electronic and thermal Energies -685.991303 Eh
Sum of electronic and thermal Enthalpies -685.990359 Eh
Sum of electronic and thermal Free Energies -686.040254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9565 3.1826 0.0001 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6259 -80.2876 -105.1480 7.0276 0.0003 0.0011

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