GENERAL INFO

Title: 000086163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53770
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: -859.687086807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0264 -1.5620 1.2813 4.5048

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9573 -98.6131 -119.4184 -9.9962 -5.9938 -0.1774

JOB |

Energies

Energy Value Units
SCF Done: -859.687103582 Eh
Zero-point correction 0.254312 Eh
Thermal correction to Energy 0.269796 Eh
Thermal correction to Enthalpy 0.270740 Eh
Thermal correction to Gibbs Free Energy 0.210475 Eh
Sum of electronic and zero-point Energies -859.432791 Eh
Sum of electronic and thermal Energies -859.417308 Eh
Sum of electronic and thermal Enthalpies -859.416364 Eh
Sum of electronic and thermal Free Energies -859.476629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3045 -0.3653 -1.2800 4.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0960 -95.8509 -119.4580 -0.7115 -5.6502 -2.0435

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