GENERAL INFO

Title: 000015912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -741.458991447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 1.5575 -0.1479 1.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4627 -93.9572 -109.8345 -0.0029 0.0179 -1.5104

JOB |

Energies

Energy Value Units
SCF Done: -741.458974634 Eh
Zero-point correction 0.221972 Eh
Thermal correction to Energy 0.235526 Eh
Thermal correction to Enthalpy 0.236470 Eh
Thermal correction to Gibbs Free Energy 0.180024 Eh
Sum of electronic and zero-point Energies -741.237003 Eh
Sum of electronic and thermal Energies -741.223449 Eh
Sum of electronic and thermal Enthalpies -741.222505 Eh
Sum of electronic and thermal Free Energies -741.278951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -1.5647 0.0038 1.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4615 -93.8338 -109.9761 0.0000 -0.0212 0.0184

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