GENERAL INFO

Title: 000153585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3
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: -702.234392551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1460 1.3666 -0.0140 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1172 -91.0155 -103.4353 -3.3516 0.4706 -0.0819

JOB |

Energies

Energy Value Units
SCF Done: -702.234397917 Eh
Zero-point correction 0.196226 Eh
Thermal correction to Energy 0.207932 Eh
Thermal correction to Enthalpy 0.208876 Eh
Thermal correction to Gibbs Free Energy 0.158851 Eh
Sum of electronic and zero-point Energies -702.038172 Eh
Sum of electronic and thermal Energies -702.026466 Eh
Sum of electronic and thermal Enthalpies -702.025522 Eh
Sum of electronic and thermal Free Energies -702.075547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1660 1.3496 -0.0004 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2006 -91.1258 -103.4409 -2.8142 0.0080 -0.0106

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