GENERAL INFO

Title: 000154330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 11 N 1 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: -859.476916470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 3.5252 0.0000 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3931 -113.0638 -127.3295 9.8530 -0.0001 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -859.476919182 Eh
Zero-point correction 0.242310 Eh
Thermal correction to Energy 0.256089 Eh
Thermal correction to Enthalpy 0.257033 Eh
Thermal correction to Gibbs Free Energy 0.202359 Eh
Sum of electronic and zero-point Energies -859.234609 Eh
Sum of electronic and thermal Energies -859.220830 Eh
Sum of electronic and thermal Enthalpies -859.219886 Eh
Sum of electronic and thermal Free Energies -859.274560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5435 -3.5154 0.0000 3.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4294 -112.7966 -127.3293 9.8181 0.0001 -0.0020

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