GENERAL INFO

Title: 000277259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3
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: -741.451047585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 6.3074 -1.6510 7.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1782 -106.0878 -111.1554 0.5424 -2.4193 14.1215

JOB |

Energies

Energy Value Units
SCF Done: -741.451038405 Eh
Zero-point correction 0.221182 Eh
Thermal correction to Energy 0.235559 Eh
Thermal correction to Enthalpy 0.236503 Eh
Thermal correction to Gibbs Free Energy 0.178266 Eh
Sum of electronic and zero-point Energies -741.229856 Eh
Sum of electronic and thermal Energies -741.215479 Eh
Sum of electronic and thermal Enthalpies -741.214535 Eh
Sum of electronic and thermal Free Energies -741.272772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5891 -5.9816 -1.6140 7.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5130 -105.7274 -111.3707 2.9395 4.7081 -13.9902

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