GENERAL INFO

Title: 000190658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -991.325811518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 -0.8341 -2.1770 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9528 -109.6769 -127.0865 4.3079 0.8607 1.0263

JOB |

Energies

Energy Value Units
SCF Done: -991.325752551 Eh
Zero-point correction 0.294997 Eh
Thermal correction to Energy 0.315127 Eh
Thermal correction to Enthalpy 0.316071 Eh
Thermal correction to Gibbs Free Energy 0.242069 Eh
Sum of electronic and zero-point Energies -991.030756 Eh
Sum of electronic and thermal Energies -991.010626 Eh
Sum of electronic and thermal Enthalpies -991.009682 Eh
Sum of electronic and thermal Free Energies -991.083684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9796 0.4168 2.3366 2.5677

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8419 -114.8316 -124.3097 -0.5257 -4.9069 4.9722

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