GENERAL INFO

Title: 000057367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1086.07743111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2234 0.9080 1.2327 3.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4756 -132.3897 -140.5566 -10.1717 11.5643 -5.6486

JOB |

Energies

Energy Value Units
SCF Done: -1086.07736510 Eh
Zero-point correction 0.356154 Eh
Thermal correction to Energy 0.378239 Eh
Thermal correction to Enthalpy 0.379183 Eh
Thermal correction to Gibbs Free Energy 0.301490 Eh
Sum of electronic and zero-point Energies -1085.721212 Eh
Sum of electronic and thermal Energies -1085.699126 Eh
Sum of electronic and thermal Enthalpies -1085.698182 Eh
Sum of electronic and thermal Free Energies -1085.775875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0294 -1.0536 1.5636 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0388 -133.2733 -137.4880 -8.8976 -13.0036 6.3807

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