GENERAL INFO

Title: 000214398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128003
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: -916.137640953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0652 -1.5799 1.8465 3.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1915 -110.9484 -122.6652 2.6189 2.3323 -1.4604

JOB |

Energies

Energy Value Units
SCF Done: -916.137602801 Eh
Zero-point correction 0.291836 Eh
Thermal correction to Energy 0.309669 Eh
Thermal correction to Enthalpy 0.310613 Eh
Thermal correction to Gibbs Free Energy 0.245297 Eh
Sum of electronic and zero-point Energies -915.845767 Eh
Sum of electronic and thermal Energies -915.827934 Eh
Sum of electronic and thermal Enthalpies -915.826990 Eh
Sum of electronic and thermal Free Energies -915.892306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1465 1.6148 1.7176 3.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8679 -110.2774 -122.9369 2.3201 -2.3287 0.4541

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