GENERAL INFO

Title: 000041597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27299
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: -1036.53826669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9767 2.2717 -0.6494 2.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9737 -140.0923 -141.0344 9.5415 -2.8092 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -1036.53829855 Eh
Zero-point correction 0.436490 Eh
Thermal correction to Energy 0.460746 Eh
Thermal correction to Enthalpy 0.461690 Eh
Thermal correction to Gibbs Free Energy 0.378330 Eh
Sum of electronic and zero-point Energies -1036.101809 Eh
Sum of electronic and thermal Energies -1036.077552 Eh
Sum of electronic and thermal Enthalpies -1036.076608 Eh
Sum of electronic and thermal Free Energies -1036.159968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9727 -2.3201 0.4528 2.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8931 -140.2988 -140.8309 -9.6330 1.8668 1.2815

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