GENERAL INFO

Title: 000026700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 3
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: -858.699579865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 -3.7375 -1.8942 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1053 -106.5425 -111.9576 -0.0172 -10.2024 0.3295

JOB |

Energies

Energy Value Units
SCF Done: -858.699580072 Eh
Zero-point correction 0.243567 Eh
Thermal correction to Energy 0.260170 Eh
Thermal correction to Enthalpy 0.261114 Eh
Thermal correction to Gibbs Free Energy 0.199297 Eh
Sum of electronic and zero-point Energies -858.456013 Eh
Sum of electronic and thermal Energies -858.439410 Eh
Sum of electronic and thermal Enthalpies -858.438466 Eh
Sum of electronic and thermal Free Energies -858.500283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2072 3.7006 1.9628 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9577 -106.2868 -112.1238 -0.4026 9.8668 0.5218

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