GENERAL INFO

Title: 000207436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123566
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: -991.290850657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6134 2.2595 -2.6147 3.8138

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0889 -130.7267 -114.2047 9.1992 -1.2899 3.0643

JOB |

Energies

Energy Value Units
SCF Done: -991.290883246 Eh
Zero-point correction 0.296841 Eh
Thermal correction to Energy 0.315672 Eh
Thermal correction to Enthalpy 0.316617 Eh
Thermal correction to Gibbs Free Energy 0.245740 Eh
Sum of electronic and zero-point Energies -990.994042 Eh
Sum of electronic and thermal Energies -990.975211 Eh
Sum of electronic and thermal Enthalpies -990.974267 Eh
Sum of electronic and thermal Free Energies -991.045143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 1.8925 -2.9670 3.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5199 -129.7410 -115.8452 8.6751 -3.0910 5.6370

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