GENERAL INFO

Title: 000055140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 1 O 2
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: -860.883557617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8973 -4.7111 1.2307 6.2368

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6973 -123.2249 -118.4370 6.4394 -0.3348 -2.7037

JOB |

Energies

Energy Value Units
SCF Done: -860.883572727 Eh
Zero-point correction 0.275327 Eh
Thermal correction to Energy 0.292845 Eh
Thermal correction to Enthalpy 0.293790 Eh
Thermal correction to Gibbs Free Energy 0.228419 Eh
Sum of electronic and zero-point Energies -860.608245 Eh
Sum of electronic and thermal Energies -860.590727 Eh
Sum of electronic and thermal Enthalpies -860.589783 Eh
Sum of electronic and thermal Free Energies -860.655154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9099 -4.8322 0.5131 6.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9471 -120.6350 -121.0386 -5.2449 0.8010 3.9441

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