GENERAL INFO

Title: 000138888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 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: -859.731523139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9982 -0.3757 0.0703 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6963 -100.0867 -120.4279 -3.6985 -2.3446 -2.9431

JOB |

Energies

Energy Value Units
SCF Done: -859.731562795 Eh
Zero-point correction 0.255045 Eh
Thermal correction to Energy 0.270690 Eh
Thermal correction to Enthalpy 0.271634 Eh
Thermal correction to Gibbs Free Energy 0.211242 Eh
Sum of electronic and zero-point Energies -859.476518 Eh
Sum of electronic and thermal Energies -859.460873 Eh
Sum of electronic and thermal Enthalpies -859.459928 Eh
Sum of electronic and thermal Free Energies -859.520320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9887 -0.4048 0.0356 1.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4123 -99.9555 -120.7577 -3.5370 -2.2748 -1.9063

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