GENERAL INFO

Title: 000150095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 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: -916.184027552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4408 -0.1158 -1.3603 3.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8113 -104.3643 -127.7336 7.7060 11.2796 1.1440

JOB |

Energies

Energy Value Units
SCF Done: -916.183991393 Eh
Zero-point correction 0.291967 Eh
Thermal correction to Energy 0.309597 Eh
Thermal correction to Enthalpy 0.310541 Eh
Thermal correction to Gibbs Free Energy 0.243568 Eh
Sum of electronic and zero-point Energies -915.892024 Eh
Sum of electronic and thermal Energies -915.874394 Eh
Sum of electronic and thermal Enthalpies -915.873450 Eh
Sum of electronic and thermal Free Energies -915.940424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4307 -0.2680 -1.3631 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8928 -106.7549 -127.7811 11.4768 -10.6451 0.8475

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