GENERAL INFO

Title: 000150593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 1
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: -839.853775328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5813 2.5957 1.1928 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7626 -95.9075 -119.7569 12.2002 1.0124 -0.2728

JOB |

Energies

Energy Value Units
SCF Done: -839.853808870 Eh
Zero-point correction 0.266360 Eh
Thermal correction to Energy 0.282442 Eh
Thermal correction to Enthalpy 0.283387 Eh
Thermal correction to Gibbs Free Energy 0.223857 Eh
Sum of electronic and zero-point Energies -839.587448 Eh
Sum of electronic and thermal Energies -839.571367 Eh
Sum of electronic and thermal Enthalpies -839.570422 Eh
Sum of electronic and thermal Free Energies -839.629952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 -2.5935 1.2513 2.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4884 -97.8252 -119.6822 13.5007 -1.2553 -0.0924

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