GENERAL INFO

Title: 000210531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122226
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: -1159.79756205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2586 2.3311 -0.8370 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9828 -142.3866 -149.0976 -4.4240 -2.5115 -1.0659

JOB |

Energies

Energy Value Units
SCF Done: -1159.79752378 Eh
Zero-point correction 0.320811 Eh
Thermal correction to Energy 0.343134 Eh
Thermal correction to Enthalpy 0.344078 Eh
Thermal correction to Gibbs Free Energy 0.266060 Eh
Sum of electronic and zero-point Energies -1159.476713 Eh
Sum of electronic and thermal Energies -1159.454390 Eh
Sum of electronic and thermal Enthalpies -1159.453446 Eh
Sum of electronic and thermal Free Energies -1159.531463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 -1.6494 1.4333 3.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6846 -144.6627 -147.7068 2.5874 2.2035 -2.7872

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