GENERAL INFO

Title: 000155865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95796
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: -839.863612023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0013 -1.5703 0.0244 4.2985

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3191 -96.8183 -122.6371 19.9859 -0.0432 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -839.863619269 Eh
Zero-point correction 0.266284 Eh
Thermal correction to Energy 0.282716 Eh
Thermal correction to Enthalpy 0.283660 Eh
Thermal correction to Gibbs Free Energy 0.222875 Eh
Sum of electronic and zero-point Energies -839.597335 Eh
Sum of electronic and thermal Energies -839.580903 Eh
Sum of electronic and thermal Enthalpies -839.579959 Eh
Sum of electronic and thermal Free Energies -839.640744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9756 1.6350 0.0039 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9891 -97.4851 -122.6375 20.5034 -0.0168 0.0129

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