GENERAL INFO

Title: 000030715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -818.129655460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3262 -0.1634 -0.4251 7.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7160 -106.6250 -92.3369 -6.2045 -11.9692 -10.6837

JOB |

Energies

Energy Value Units
SCF Done: -818.129645685 Eh
Zero-point correction 0.258598 Eh
Thermal correction to Energy 0.275115 Eh
Thermal correction to Enthalpy 0.276059 Eh
Thermal correction to Gibbs Free Energy 0.213358 Eh
Sum of electronic and zero-point Energies -817.871048 Eh
Sum of electronic and thermal Energies -817.854531 Eh
Sum of electronic and thermal Enthalpies -817.853587 Eh
Sum of electronic and thermal Free Energies -817.916287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8541 -0.3055 -0.4086 7.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8446 -89.6237 -108.5325 12.3937 7.7725 -8.6293

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