GENERAL INFO

Title: 000081109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -989.408169816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0956 0.0001 0.0001 1.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1264 -125.1546 -138.3555 0.0003 0.0008 -8.8340

JOB |

Energies

Energy Value Units
SCF Done: -989.408184536 Eh
Zero-point correction 0.309466 Eh
Thermal correction to Energy 0.329059 Eh
Thermal correction to Enthalpy 0.330004 Eh
Thermal correction to Gibbs Free Energy 0.260684 Eh
Sum of electronic and zero-point Energies -989.098718 Eh
Sum of electronic and thermal Energies -989.079125 Eh
Sum of electronic and thermal Enthalpies -989.078181 Eh
Sum of electronic and thermal Free Energies -989.147501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0959 0.0001 -0.0001 1.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2037 -122.2511 -141.2608 -0.0001 0.0000 5.5916

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