GENERAL INFO

Title: 000198505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 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: -1149.68491996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3620 -0.3024 -2.7450 2.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3869 -138.8665 -156.6114 -3.7577 7.9549 -2.9387

JOB |

Energies

Energy Value Units
SCF Done: -1149.68489537 Eh
Zero-point correction 0.445091 Eh
Thermal correction to Energy 0.470817 Eh
Thermal correction to Enthalpy 0.471761 Eh
Thermal correction to Gibbs Free Energy 0.388468 Eh
Sum of electronic and zero-point Energies -1149.239804 Eh
Sum of electronic and thermal Energies -1149.214078 Eh
Sum of electronic and thermal Enthalpies -1149.213134 Eh
Sum of electronic and thermal Free Energies -1149.296427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 -0.8238 2.6585 2.7856

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0398 -138.8009 -154.5364 7.1670 -7.6684 3.1810

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