GENERAL INFO

Title: 000133966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -910.852709188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9077 0.3540 -2.1814 2.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5678 -159.0972 -114.6339 4.2778 -1.2675 3.3057

JOB |

Energies

Energy Value Units
SCF Done: -910.852706371 Eh
Zero-point correction 0.252832 Eh
Thermal correction to Energy 0.270958 Eh
Thermal correction to Enthalpy 0.271902 Eh
Thermal correction to Gibbs Free Energy 0.203555 Eh
Sum of electronic and zero-point Energies -910.599874 Eh
Sum of electronic and thermal Energies -910.581749 Eh
Sum of electronic and thermal Enthalpies -910.580805 Eh
Sum of electronic and thermal Free Energies -910.649152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9496 0.2927 2.1728 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5643 -158.7784 -114.9734 -3.8684 -2.8295 -4.8818

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