GENERAL INFO

Title: 000179970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.41622413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5352 1.3682 0.7521 3.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1613 -134.6495 -136.0558 0.5279 4.1361 1.8397

JOB |

Energies

Energy Value Units
SCF Done: -1056.41621917 Eh
Zero-point correction 0.424087 Eh
Thermal correction to Energy 0.447277 Eh
Thermal correction to Enthalpy 0.448221 Eh
Thermal correction to Gibbs Free Energy 0.367857 Eh
Sum of electronic and zero-point Energies -1055.992132 Eh
Sum of electronic and thermal Energies -1055.968942 Eh
Sum of electronic and thermal Enthalpies -1055.967998 Eh
Sum of electronic and thermal Free Energies -1056.048362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4406 1.6618 0.5777 3.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5846 -134.8621 -136.3276 0.9100 4.2409 1.3037

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