GENERAL INFO

Title: 000243593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -916.212967956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6404 -1.6168 0.3094 2.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9545 -122.4439 -130.1420 4.7579 5.1618 -6.4601

JOB |

Energies

Energy Value Units
SCF Done: -916.212890146 Eh
Zero-point correction 0.293670 Eh
Thermal correction to Energy 0.311481 Eh
Thermal correction to Enthalpy 0.312425 Eh
Thermal correction to Gibbs Free Energy 0.245192 Eh
Sum of electronic and zero-point Energies -915.919220 Eh
Sum of electronic and thermal Energies -915.901409 Eh
Sum of electronic and thermal Enthalpies -915.900465 Eh
Sum of electronic and thermal Free Energies -915.967698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0472 1.0933 -0.1197 2.3239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6547 -116.9525 -132.9167 7.8687 -4.5479 3.9428

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