GENERAL INFO

Title: 000199083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1029.55110095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1334 -0.5346 -0.3295 4.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5798 -125.5482 -130.0055 15.5701 18.2731 -0.4672

JOB |

Energies

Energy Value Units
SCF Done: -1029.55116762 Eh
Zero-point correction 0.314519 Eh
Thermal correction to Energy 0.336438 Eh
Thermal correction to Enthalpy 0.337382 Eh
Thermal correction to Gibbs Free Energy 0.260748 Eh
Sum of electronic and zero-point Energies -1029.236648 Eh
Sum of electronic and thermal Energies -1029.214730 Eh
Sum of electronic and thermal Enthalpies -1029.213786 Eh
Sum of electronic and thermal Free Energies -1029.290420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1647 0.1239 -0.3435 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3297 -125.1194 -127.1351 5.3998 23.7181 4.2848

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