GENERAL INFO

Title: 000159606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 N 4
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: -1025.12968752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0007 0.0001 0.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8158 -121.8131 -150.0725 0.0018 0.0004 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1025.12962455 Eh
Zero-point correction 0.275518 Eh
Thermal correction to Energy 0.292094 Eh
Thermal correction to Enthalpy 0.293038 Eh
Thermal correction to Gibbs Free Energy 0.231796 Eh
Sum of electronic and zero-point Energies -1024.854107 Eh
Sum of electronic and thermal Energies -1024.837531 Eh
Sum of electronic and thermal Enthalpies -1024.836587 Eh
Sum of electronic and thermal Free Energies -1024.897828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0009 0.0001 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8183 -121.8172 -150.0708 -0.0002 -0.0004 0.0000

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