GENERAL INFO

Title: 000137955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -723.566307183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1512 1.2381 -0.0353 3.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6452 -82.0799 -89.4201 4.6652 -0.2572 0.3053

JOB |

Energies

Energy Value Units
SCF Done: -723.566319304 Eh
Zero-point correction 0.213456 Eh
Thermal correction to Energy 0.227738 Eh
Thermal correction to Enthalpy 0.228682 Eh
Thermal correction to Gibbs Free Energy 0.170771 Eh
Sum of electronic and zero-point Energies -723.352863 Eh
Sum of electronic and thermal Energies -723.338582 Eh
Sum of electronic and thermal Enthalpies -723.337637 Eh
Sum of electronic and thermal Free Energies -723.395548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1602 -1.0559 0.1685 3.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4819 -82.3220 -89.4102 -3.4797 -0.3652 0.3293

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