GENERAL INFO

Title: 000149707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 4
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: -1087.19851170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7013 -2.3282 -2.1050 4.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9954 -137.1616 -142.0310 -20.1787 6.8079 -0.1061

JOB |

Energies

Energy Value Units
SCF Done: -1087.19846748 Eh
Zero-point correction 0.295373 Eh
Thermal correction to Energy 0.314897 Eh
Thermal correction to Enthalpy 0.315841 Eh
Thermal correction to Gibbs Free Energy 0.248141 Eh
Sum of electronic and zero-point Energies -1086.903095 Eh
Sum of electronic and thermal Energies -1086.883571 Eh
Sum of electronic and thermal Enthalpies -1086.882627 Eh
Sum of electronic and thermal Free Energies -1086.950327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7972 -2.2272 -2.0893 4.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5611 -135.6912 -142.2698 -20.2565 6.3385 0.0793

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