GENERAL INFO

Title: 000258380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161070
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: -916.136385157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3295 2.2263 2.0652 5.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5351 -119.9343 -121.8640 17.6246 3.8916 -7.4440

JOB |

Energies

Energy Value Units
SCF Done: -916.136367967 Eh
Zero-point correction 0.289192 Eh
Thermal correction to Energy 0.308950 Eh
Thermal correction to Enthalpy 0.309894 Eh
Thermal correction to Gibbs Free Energy 0.237105 Eh
Sum of electronic and zero-point Energies -915.847176 Eh
Sum of electronic and thermal Energies -915.827418 Eh
Sum of electronic and thermal Enthalpies -915.826474 Eh
Sum of electronic and thermal Free Energies -915.899263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4010 -2.4154 -1.6630 5.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3012 -121.6097 -120.6494 -17.9421 -3.3985 -6.5330

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