GENERAL INFO

Title: 000115025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.86827890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8166 3.0855 -0.0564 6.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0621 -118.8542 -136.8033 -1.9021 0.7627 -1.4328

JOB |

Energies

Energy Value Units
SCF Done: -1105.86825756 Eh
Zero-point correction 0.326580 Eh
Thermal correction to Energy 0.347875 Eh
Thermal correction to Enthalpy 0.348819 Eh
Thermal correction to Gibbs Free Energy 0.275324 Eh
Sum of electronic and zero-point Energies -1105.541678 Eh
Sum of electronic and thermal Energies -1105.520383 Eh
Sum of electronic and thermal Enthalpies -1105.519438 Eh
Sum of electronic and thermal Free Energies -1105.592933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4735 2.8747 0.4607 7.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6059 -118.9653 -136.6842 0.6271 0.0546 2.1034

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