GENERAL INFO

Title: 000086162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -783.562639052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2371 1.6175 -1.5183 3.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7290 -101.2993 -100.1947 13.5483 -5.4460 7.3484

JOB |

Energies

Energy Value Units
SCF Done: -783.562642470 Eh
Zero-point correction 0.241711 Eh
Thermal correction to Energy 0.256567 Eh
Thermal correction to Enthalpy 0.257511 Eh
Thermal correction to Gibbs Free Energy 0.197943 Eh
Sum of electronic and zero-point Energies -783.320932 Eh
Sum of electronic and thermal Energies -783.306075 Eh
Sum of electronic and thermal Enthalpies -783.305131 Eh
Sum of electronic and thermal Free Energies -783.364699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2377 0.0864 2.2178 3.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0002 -93.3084 -107.9417 -5.5947 -12.9395 -0.6952

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