GENERAL INFO

Title: 000176598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106723
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: -1087.27555694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4036 -4.9363 1.1158 5.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8057 -125.9492 -140.4504 -14.9661 0.0529 -0.2559

JOB |

Energies

Energy Value Units
SCF Done: -1087.27552961 Eh
Zero-point correction 0.295804 Eh
Thermal correction to Energy 0.315218 Eh
Thermal correction to Enthalpy 0.316162 Eh
Thermal correction to Gibbs Free Energy 0.248925 Eh
Sum of electronic and zero-point Energies -1086.979726 Eh
Sum of electronic and thermal Energies -1086.960311 Eh
Sum of electronic and thermal Enthalpies -1086.959367 Eh
Sum of electronic and thermal Free Energies -1087.026605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4983 4.9433 0.9499 5.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9438 -125.8117 -140.4359 -14.5037 0.3770 -0.0621

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