GENERAL INFO

Title: 000224089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.217794896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8834 -1.5191 -0.5968 7.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9050 -127.8054 -124.8495 -5.1433 1.4199 -10.5821

JOB |

Energies

Energy Value Units
SCF Done: -991.217809453 Eh
Zero-point correction 0.298060 Eh
Thermal correction to Energy 0.315684 Eh
Thermal correction to Enthalpy 0.316628 Eh
Thermal correction to Gibbs Free Energy 0.251676 Eh
Sum of electronic and zero-point Energies -990.919750 Eh
Sum of electronic and thermal Energies -990.902126 Eh
Sum of electronic and thermal Enthalpies -990.901182 Eh
Sum of electronic and thermal Free Energies -990.966134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8528 -3.9147 -0.6835 7.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0278 -126.1802 -125.1038 2.9997 -2.5520 -10.2451

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