GENERAL INFO

Title: 000113792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 N 2 O 3
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: -961.054012303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3907 1.2451 2.3787 10.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
24.0005 -99.5248 -107.8745 -0.9235 -23.3826 7.5786

JOB |

Energies

Energy Value Units
SCF Done: -961.053909513 Eh
Zero-point correction 0.451672 Eh
Thermal correction to Energy 0.473783 Eh
Thermal correction to Enthalpy 0.474727 Eh
Thermal correction to Gibbs Free Energy 0.399909 Eh
Sum of electronic and zero-point Energies -960.602238 Eh
Sum of electronic and thermal Energies -960.580127 Eh
Sum of electronic and thermal Enthalpies -960.579182 Eh
Sum of electronic and thermal Free Energies -960.654000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8247 1.7742 1.3479 9.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
20.9587 -111.6952 -96.0273 21.7984 10.1261 0.4180

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