GENERAL INFO

Title: 000246944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151313
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: -916.124120104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5968 1.3381 0.5238 2.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0246 -99.9593 -128.1703 3.6394 -6.9974 5.4473

JOB |

Energies

Energy Value Units
SCF Done: -916.124116592 Eh
Zero-point correction 0.289434 Eh
Thermal correction to Energy 0.308730 Eh
Thermal correction to Enthalpy 0.309674 Eh
Thermal correction to Gibbs Free Energy 0.239051 Eh
Sum of electronic and zero-point Energies -915.834682 Eh
Sum of electronic and thermal Energies -915.815387 Eh
Sum of electronic and thermal Enthalpies -915.814442 Eh
Sum of electronic and thermal Free Energies -915.885065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5743 1.3736 -0.5010 2.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2613 -99.4051 -130.5532 -2.6653 -5.9010 -1.6746

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