GENERAL INFO

Title: 000278845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12N6
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: -1096.35849967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1271 1.6419 -0.9738 2.2168

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7407 -134.3665 -152.9613 -7.9678 5.7531 5.6997

JOB |

Energies

Energy Value Units
SCF Done: -1096.35845932 Eh
Zero-point correction 0.276321 Eh
Thermal correction to Energy 0.295109 Eh
Thermal correction to Enthalpy 0.296053 Eh
Thermal correction to Gibbs Free Energy 0.227780 Eh
Sum of electronic and zero-point Energies -1096.082139 Eh
Sum of electronic and thermal Energies -1096.063351 Eh
Sum of electronic and thermal Enthalpies -1096.062407 Eh
Sum of electronic and thermal Free Energies -1096.130679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1622 1.6843 -0.8530 2.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1325 -134.9404 -152.0240 -8.2763 7.3809 6.1931

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