GENERAL INFO

Title: 000190666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114201
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: -991.323048644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 -0.5660 1.9381 2.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1202 -114.9732 -134.6446 2.0999 10.7730 3.8963

JOB |

Energies

Energy Value Units
SCF Done: -991.323046972 Eh
Zero-point correction 0.295447 Eh
Thermal correction to Energy 0.315106 Eh
Thermal correction to Enthalpy 0.316050 Eh
Thermal correction to Gibbs Free Energy 0.243990 Eh
Sum of electronic and zero-point Energies -991.027600 Eh
Sum of electronic and thermal Energies -991.007941 Eh
Sum of electronic and thermal Enthalpies -991.006997 Eh
Sum of electronic and thermal Free Energies -991.079057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 0.9116 -1.7524 2.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3892 -115.7715 -135.7031 2.2568 -6.3696 4.8961

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