GENERAL INFO

Title: 000108561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 3 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: -778.489249359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3574 1.2024 -0.0122 9.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3604 -116.3568 -97.4280 -10.9279 -0.1056 -0.1074

JOB |

Energies

Energy Value Units
SCF Done: -778.489250291 Eh
Zero-point correction 0.213897 Eh
Thermal correction to Energy 0.231210 Eh
Thermal correction to Enthalpy 0.232154 Eh
Thermal correction to Gibbs Free Energy 0.165176 Eh
Sum of electronic and zero-point Energies -778.275353 Eh
Sum of electronic and thermal Energies -778.258041 Eh
Sum of electronic and thermal Enthalpies -778.257096 Eh
Sum of electronic and thermal Free Energies -778.324074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3816 0.9970 0.0068 9.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1412 -116.7500 -97.4272 11.5898 -0.0683 0.0235

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