GENERAL INFO

Title: 000052891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 36 N 2 O 1
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: -890.996546159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7916 3.1577 1.1803 4.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4602 -124.0711 -131.5345 9.6526 3.3505 -4.6426

JOB |

Energies

Energy Value Units
SCF Done: -890.996443643 Eh
Zero-point correction 0.510273 Eh
Thermal correction to Energy 0.535574 Eh
Thermal correction to Enthalpy 0.536518 Eh
Thermal correction to Gibbs Free Energy 0.453805 Eh
Sum of electronic and zero-point Energies -890.486170 Eh
Sum of electronic and thermal Energies -890.460870 Eh
Sum of electronic and thermal Enthalpies -890.459926 Eh
Sum of electronic and thermal Free Energies -890.542639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8821 -2.8615 1.6323 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4769 -122.9200 -133.5148 8.9381 -4.7979 3.5395

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