GENERAL INFO

Title: 000068675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 2
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: -916.182481024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8561 1.8819 0.3587 4.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6951 -112.6900 -120.2463 -1.6069 -2.5043 -0.7814

JOB |

Energies

Energy Value Units
SCF Done: -916.182481841 Eh
Zero-point correction 0.290805 Eh
Thermal correction to Energy 0.308683 Eh
Thermal correction to Enthalpy 0.309627 Eh
Thermal correction to Gibbs Free Energy 0.243523 Eh
Sum of electronic and zero-point Energies -915.891677 Eh
Sum of electronic and thermal Energies -915.873799 Eh
Sum of electronic and thermal Enthalpies -915.872855 Eh
Sum of electronic and thermal Free Energies -915.938959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1913 0.9457 0.2785 4.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9168 -115.2720 -118.9304 4.4244 -1.4119 3.2803

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