GENERAL INFO

Title: 000244742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148991
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: -916.099778133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0222 -2.3966 -2.3354 3.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9291 -128.6276 -120.6713 -4.6950 -9.5295 2.7642

JOB |

Energies

Energy Value Units
SCF Done: -916.099749773 Eh
Zero-point correction 0.289983 Eh
Thermal correction to Energy 0.308329 Eh
Thermal correction to Enthalpy 0.309273 Eh
Thermal correction to Gibbs Free Energy 0.240677 Eh
Sum of electronic and zero-point Energies -915.809766 Eh
Sum of electronic and thermal Energies -915.791421 Eh
Sum of electronic and thermal Enthalpies -915.790477 Eh
Sum of electronic and thermal Free Energies -915.859072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2830 -2.1624 2.4330 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4034 -130.3784 -119.8132 -0.1454 -8.8620 -1.3225

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