GENERAL INFO

Title: 000159210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 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: -1159.75302095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0321 1.6069 -0.4252 4.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0948 -144.2947 -145.0797 5.9160 9.2605 1.5672

JOB |

Energies

Energy Value Units
SCF Done: -1159.75293069 Eh
Zero-point correction 0.323869 Eh
Thermal correction to Energy 0.344135 Eh
Thermal correction to Enthalpy 0.345079 Eh
Thermal correction to Gibbs Free Energy 0.272686 Eh
Sum of electronic and zero-point Energies -1159.429062 Eh
Sum of electronic and thermal Energies -1159.408796 Eh
Sum of electronic and thermal Enthalpies -1159.407851 Eh
Sum of electronic and thermal Free Energies -1159.480244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0334 1.5249 0.6584 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6468 -143.8516 -145.2406 -7.0439 8.1380 -1.5973

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