GENERAL INFO

Title: 000200025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 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: -914.808815929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6253 -0.2623 -0.0033 2.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4035 -123.3393 -131.6478 0.1860 0.1005 -0.0826

JOB |

Energies

Energy Value Units
SCF Done: -914.808821308 Eh
Zero-point correction 0.257328 Eh
Thermal correction to Energy 0.273130 Eh
Thermal correction to Enthalpy 0.274074 Eh
Thermal correction to Gibbs Free Energy 0.214099 Eh
Sum of electronic and zero-point Energies -914.551494 Eh
Sum of electronic and thermal Energies -914.535691 Eh
Sum of electronic and thermal Enthalpies -914.534747 Eh
Sum of electronic and thermal Free Energies -914.594722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6307 -0.2014 0.0009 2.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0340 -123.3156 -131.6489 -0.4489 -0.0013 0.0018

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