GENERAL INFO

Title: 000095522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 4
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: -1067.66407957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6572 0.0020 2.0884 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6637 -123.4019 -138.0821 0.0058 0.8352 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -1067.66407779 Eh
Zero-point correction 0.320711 Eh
Thermal correction to Energy 0.341514 Eh
Thermal correction to Enthalpy 0.342458 Eh
Thermal correction to Gibbs Free Energy 0.268565 Eh
Sum of electronic and zero-point Energies -1067.343367 Eh
Sum of electronic and thermal Energies -1067.322564 Eh
Sum of electronic and thermal Enthalpies -1067.321620 Eh
Sum of electronic and thermal Free Energies -1067.395513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6414 0.0024 2.1084 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9609 -123.4019 -137.9354 0.0053 0.9614 -0.0119

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