GENERAL INFO

Title: 000056907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36205
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: -858.637449671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0603 -1.8837 -0.0014 7.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7533 -100.9687 -113.1138 9.0643 0.0044 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -858.637455788 Eh
Zero-point correction 0.245383 Eh
Thermal correction to Energy 0.260467 Eh
Thermal correction to Enthalpy 0.261411 Eh
Thermal correction to Gibbs Free Energy 0.203601 Eh
Sum of electronic and zero-point Energies -858.392073 Eh
Sum of electronic and thermal Energies -858.376989 Eh
Sum of electronic and thermal Enthalpies -858.376044 Eh
Sum of electronic and thermal Free Energies -858.433855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0411 1.9542 0.0000 7.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6493 -101.4002 -113.1138 -9.4605 0.0009 0.0021

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