GENERAL INFO

Title: 000027333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1038.57895196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 7.9881 -0.0003 7.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
161.9520 -103.6651 -103.5456 0.0086 54.7038 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1038.57888343 Eh
Zero-point correction 0.500082 Eh
Thermal correction to Energy 0.524587 Eh
Thermal correction to Enthalpy 0.525532 Eh
Thermal correction to Gibbs Free Energy 0.444153 Eh
Sum of electronic and zero-point Energies -1038.078802 Eh
Sum of electronic and thermal Energies -1038.054296 Eh
Sum of electronic and thermal Enthalpies -1038.053352 Eh
Sum of electronic and thermal Free Energies -1038.134730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0001 5.3534 5.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
171.6955 -113.2812 -107.3236 -17.7011 -0.0003 -0.0001

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