GENERAL INFO

Title: 000111720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1033.06662985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0980 3.7240 0.4833 9.8426

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5370 -112.9203 -130.4060 -15.8408 -0.9026 2.8180

JOB |

Energies

Energy Value Units
SCF Done: -1033.06666419 Eh
Zero-point correction 0.383036 Eh
Thermal correction to Energy 0.405714 Eh
Thermal correction to Enthalpy 0.406658 Eh
Thermal correction to Gibbs Free Energy 0.329978 Eh
Sum of electronic and zero-point Energies -1032.683628 Eh
Sum of electronic and thermal Energies -1032.660950 Eh
Sum of electronic and thermal Enthalpies -1032.660006 Eh
Sum of electronic and thermal Free Energies -1032.736686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3005 -3.1826 -0.5029 9.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5652 -110.5541 -130.9752 12.8933 2.4380 0.0165

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