GENERAL INFO

Title: 000210074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -724.463997296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1717 -1.6491 0.9937 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4124 -95.2335 -100.9591 4.6320 -4.1047 -7.0239

JOB |

Energies

Energy Value Units
SCF Done: -724.464025189 Eh
Zero-point correction 0.227442 Eh
Thermal correction to Energy 0.240810 Eh
Thermal correction to Enthalpy 0.241754 Eh
Thermal correction to Gibbs Free Energy 0.185044 Eh
Sum of electronic and zero-point Energies -724.236584 Eh
Sum of electronic and thermal Energies -724.223215 Eh
Sum of electronic and thermal Enthalpies -724.222271 Eh
Sum of electronic and thermal Free Energies -724.278981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2050 1.8867 -0.0106 2.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6744 -90.2159 -105.7193 6.1822 0.0081 0.0137

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