GENERAL INFO

Title: 000088231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 5
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: -1008.97970051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7206 -1.4408 -1.0323 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3124 -127.3478 -122.7939 -20.6707 7.6309 3.6568

JOB |

Energies

Energy Value Units
SCF Done: -1008.97969924 Eh
Zero-point correction 0.250932 Eh
Thermal correction to Energy 0.270559 Eh
Thermal correction to Enthalpy 0.271503 Eh
Thermal correction to Gibbs Free Energy 0.198781 Eh
Sum of electronic and zero-point Energies -1008.728768 Eh
Sum of electronic and thermal Energies -1008.709140 Eh
Sum of electronic and thermal Enthalpies -1008.708196 Eh
Sum of electronic and thermal Free Energies -1008.780918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7891 1.2820 0.9190 5.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9766 -125.9782 -123.2325 22.6827 -6.4790 3.8076

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