GENERAL INFO

Title: 000005307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2840
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: -991.378094129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3321 -0.6941 0.8504 1.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3778 -122.2403 -136.8682 1.3598 0.9547 3.0488

JOB |

Energies

Energy Value Units
SCF Done: -991.378044250 Eh
Zero-point correction 0.295815 Eh
Thermal correction to Energy 0.315592 Eh
Thermal correction to Enthalpy 0.316536 Eh
Thermal correction to Gibbs Free Energy 0.242831 Eh
Sum of electronic and zero-point Energies -991.082229 Eh
Sum of electronic and thermal Energies -991.062452 Eh
Sum of electronic and thermal Enthalpies -991.061508 Eh
Sum of electronic and thermal Free Energies -991.135213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3616 0.1782 1.0733 1.1465

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8160 -122.1664 -136.4404 -3.2288 1.3132 3.6890

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