GENERAL INFO

Title: 000202682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -993.945200708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3291 -1.3897 1.5229 6.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1904 -124.1258 -136.5620 -5.6280 17.4345 0.6078

JOB |

Energies

Energy Value Units
SCF Done: -993.945169814 Eh
Zero-point correction 0.352442 Eh
Thermal correction to Energy 0.374495 Eh
Thermal correction to Enthalpy 0.375440 Eh
Thermal correction to Gibbs Free Energy 0.299455 Eh
Sum of electronic and zero-point Energies -993.592728 Eh
Sum of electronic and thermal Energies -993.570674 Eh
Sum of electronic and thermal Enthalpies -993.569730 Eh
Sum of electronic and thermal Free Energies -993.645715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2729 2.1709 0.4837 6.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3644 -133.4069 -124.2840 20.6248 2.3289 -0.5430

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