GENERAL INFO

Title: 000033243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -956.959064668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0024 -0.0040 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4888 -131.0390 -119.3770 -10.4026 20.2833 -2.6985

JOB |

Energies

Energy Value Units
SCF Done: -956.959027633 Eh
Zero-point correction 0.366956 Eh
Thermal correction to Energy 0.388503 Eh
Thermal correction to Enthalpy 0.389447 Eh
Thermal correction to Gibbs Free Energy 0.311461 Eh
Sum of electronic and zero-point Energies -956.592072 Eh
Sum of electronic and thermal Energies -956.570525 Eh
Sum of electronic and thermal Enthalpies -956.569581 Eh
Sum of electronic and thermal Free Energies -956.647567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0029 -0.0036 0.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5439 -130.0118 -120.3506 -13.1197 -18.6750 4.2052

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