GENERAL INFO

Title: 000068281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 4 O 1
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: -1025.34909566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 8.0611 -0.0004 8.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3198 -126.5009 -146.6671 -0.0068 0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1025.34909566 Eh
Zero-point correction 0.289711 Eh
Thermal correction to Energy 0.308199 Eh
Thermal correction to Enthalpy 0.309143 Eh
Thermal correction to Gibbs Free Energy 0.241233 Eh
Sum of electronic and zero-point Energies -1025.059385 Eh
Sum of electronic and thermal Energies -1025.040897 Eh
Sum of electronic and thermal Enthalpies -1025.039953 Eh
Sum of electronic and thermal Free Energies -1025.107863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 8.0611 -0.0005 8.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3198 -126.6708 -146.6671 -0.0029 0.0009 0.0003

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