GENERAL INFO

Title: 000244743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O2
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: -916.081654278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 1.8802 -0.2469 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1725 -112.3528 -133.5368 -2.3035 5.1846 -7.2043

JOB |

Energies

Energy Value Units
SCF Done: -916.081678636 Eh
Zero-point correction 0.290041 Eh
Thermal correction to Energy 0.308201 Eh
Thermal correction to Enthalpy 0.309146 Eh
Thermal correction to Gibbs Free Energy 0.241917 Eh
Sum of electronic and zero-point Energies -915.791638 Eh
Sum of electronic and thermal Energies -915.773477 Eh
Sum of electronic and thermal Enthalpies -915.772533 Eh
Sum of electronic and thermal Free Energies -915.839762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2357 -1.3023 -1.3864 2.2683

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2361 -122.5862 -124.6354 3.8386 1.2106 12.6130

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