GENERAL INFO

Title: 000136413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 2
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: -744.344027066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0075 6.9507 -1.0199 7.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7314 -104.5845 -102.0638 0.0018 0.0041 5.9594

JOB |

Energies

Energy Value Units
SCF Done: -744.344029897 Eh
Zero-point correction 0.213802 Eh
Thermal correction to Energy 0.227931 Eh
Thermal correction to Enthalpy 0.228875 Eh
Thermal correction to Gibbs Free Energy 0.169543 Eh
Sum of electronic and zero-point Energies -744.130228 Eh
Sum of electronic and thermal Energies -744.116099 Eh
Sum of electronic and thermal Enthalpies -744.115155 Eh
Sum of electronic and thermal Free Energies -744.174487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -6.9095 1.2694 7.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7319 -103.9596 -102.5375 0.0349 -0.0176 6.1304

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