GENERAL INFO

Title: 000131820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1066.40250096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7383 -3.4540 1.9269 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8782 -122.8263 -128.2654 -1.4107 20.6035 -1.8437

JOB |

Energies

Energy Value Units
SCF Done: -1066.40249622 Eh
Zero-point correction 0.299141 Eh
Thermal correction to Energy 0.319590 Eh
Thermal correction to Enthalpy 0.320534 Eh
Thermal correction to Gibbs Free Energy 0.246874 Eh
Sum of electronic and zero-point Energies -1066.103355 Eh
Sum of electronic and thermal Energies -1066.082906 Eh
Sum of electronic and thermal Enthalpies -1066.081962 Eh
Sum of electronic and thermal Free Energies -1066.155623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -3.4570 1.9540 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9267 -123.1761 -128.6531 -0.2374 20.1144 -2.2964

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