GENERAL INFO

Title: 000097690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -914.956763393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4827 0.4377 2.2601 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3898 -115.1617 -123.8496 -3.2572 3.2914 3.4455

JOB |

Energies

Energy Value Units
SCF Done: -914.956785032 Eh
Zero-point correction 0.268221 Eh
Thermal correction to Energy 0.285822 Eh
Thermal correction to Enthalpy 0.286766 Eh
Thermal correction to Gibbs Free Energy 0.221291 Eh
Sum of electronic and zero-point Energies -914.688564 Eh
Sum of electronic and thermal Energies -914.670963 Eh
Sum of electronic and thermal Enthalpies -914.670019 Eh
Sum of electronic and thermal Free Energies -914.735494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4392 0.4564 -2.3034 3.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7347 -115.4089 -123.9054 3.3586 3.3433 -3.2664

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