GENERAL INFO

Title: 000041179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -936.050747022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 1.8010 -0.3233 1.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2099 -118.3781 -121.6706 7.0446 -0.8631 1.2324

JOB |

Energies

Energy Value Units
SCF Done: -936.050700623 Eh
Zero-point correction 0.278451 Eh
Thermal correction to Energy 0.296862 Eh
Thermal correction to Enthalpy 0.297806 Eh
Thermal correction to Gibbs Free Energy 0.229964 Eh
Sum of electronic and zero-point Energies -935.772249 Eh
Sum of electronic and thermal Energies -935.753838 Eh
Sum of electronic and thermal Enthalpies -935.752894 Eh
Sum of electronic and thermal Free Energies -935.820736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8203 -0.1840 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1732 -118.4939 -121.4487 6.7694 0.6528 -1.3604

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