GENERAL INFO

Title: 000046137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.54219218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7060 1.6534 -0.4651 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3164 -132.6671 -140.7109 10.9930 -2.4803 1.0996

JOB |

Energies

Energy Value Units
SCF Done: -1036.54213031 Eh
Zero-point correction 0.435703 Eh
Thermal correction to Energy 0.460247 Eh
Thermal correction to Enthalpy 0.461191 Eh
Thermal correction to Gibbs Free Energy 0.377345 Eh
Sum of electronic and zero-point Energies -1036.106428 Eh
Sum of electronic and thermal Energies -1036.081884 Eh
Sum of electronic and thermal Enthalpies -1036.080940 Eh
Sum of electronic and thermal Free Energies -1036.164786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7431 1.6061 0.5628 1.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9746 -132.8090 -140.8220 -10.3519 -2.6720 -0.6125

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