GENERAL INFO

Title: 000129485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67155
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: -778.614042843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2871 -4.6098 -0.5211 8.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7772 -77.2286 -110.7238 -5.3323 -1.4799 2.7726

JOB |

Energies

Energy Value Units
SCF Done: -778.614048849 Eh
Zero-point correction 0.222355 Eh
Thermal correction to Energy 0.236300 Eh
Thermal correction to Enthalpy 0.237244 Eh
Thermal correction to Gibbs Free Energy 0.181870 Eh
Sum of electronic and zero-point Energies -778.391694 Eh
Sum of electronic and thermal Energies -778.377749 Eh
Sum of electronic and thermal Enthalpies -778.376805 Eh
Sum of electronic and thermal Free Energies -778.432179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3420 4.5522 0.0210 8.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1508 -77.2027 -110.9260 4.7397 -0.0289 0.0603

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