GENERAL INFO

Title: 000150032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100212
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: -1087.26638841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3626 -0.3737 -0.9091 1.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2822 -133.4330 -139.7294 2.8096 6.6581 -4.8682

JOB |

Energies

Energy Value Units
SCF Done: -1087.26638983 Eh
Zero-point correction 0.294990 Eh
Thermal correction to Energy 0.315385 Eh
Thermal correction to Enthalpy 0.316329 Eh
Thermal correction to Gibbs Free Energy 0.246684 Eh
Sum of electronic and zero-point Energies -1086.971400 Eh
Sum of electronic and thermal Energies -1086.951005 Eh
Sum of electronic and thermal Enthalpies -1086.950061 Eh
Sum of electronic and thermal Free Energies -1087.019706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3797 0.4145 0.8842 1.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9932 -133.5109 -139.7625 -3.8945 -5.6163 -4.9484

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