GENERAL INFO

Title: 000054433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -1073.62895735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5467 0.7739 -3.0119 3.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4995 -129.7941 -147.3662 4.5321 11.1415 -1.6697

JOB |

Energies

Energy Value Units
SCF Done: -1073.62894546 Eh
Zero-point correction 0.431954 Eh
Thermal correction to Energy 0.458155 Eh
Thermal correction to Enthalpy 0.459099 Eh
Thermal correction to Gibbs Free Energy 0.371528 Eh
Sum of electronic and zero-point Energies -1073.196991 Eh
Sum of electronic and thermal Energies -1073.170790 Eh
Sum of electronic and thermal Enthalpies -1073.169846 Eh
Sum of electronic and thermal Free Energies -1073.257417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2910 0.5899 -3.1701 3.4734

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0326 -130.2972 -149.5989 0.4373 6.5429 -3.7728

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