GENERAL INFO

Title: 000052611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 1 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: -784.928757175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7391 2.0385 2.6756 4.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.3977 -89.1857 -104.0509 1.9529 6.7460 1.7471

JOB |

Energies

Energy Value Units
SCF Done: -784.928804326 Eh
Zero-point correction 0.263321 Eh
Thermal correction to Energy 0.278256 Eh
Thermal correction to Enthalpy 0.279201 Eh
Thermal correction to Gibbs Free Energy 0.219378 Eh
Sum of electronic and zero-point Energies -784.665484 Eh
Sum of electronic and thermal Energies -784.650548 Eh
Sum of electronic and thermal Enthalpies -784.649604 Eh
Sum of electronic and thermal Free Energies -784.709426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7882 2.9011 1.6360 4.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1211 -89.6913 -103.8087 4.0952 4.1176 -3.6186

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