GENERAL INFO

Title: 000083975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1093.25175800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 -0.6488 -2.9843 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5744 -150.6048 -143.7543 -1.9121 -1.4631 6.4020

JOB |

Energies

Energy Value Units
SCF Done: -1093.25172630 Eh
Zero-point correction 0.402243 Eh
Thermal correction to Energy 0.426919 Eh
Thermal correction to Enthalpy 0.427863 Eh
Thermal correction to Gibbs Free Energy 0.345981 Eh
Sum of electronic and zero-point Energies -1092.849483 Eh
Sum of electronic and thermal Energies -1092.824807 Eh
Sum of electronic and thermal Enthalpies -1092.823863 Eh
Sum of electronic and thermal Free Energies -1092.905745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3096 0.2337 3.0592 3.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3633 -152.3644 -142.0479 3.7829 1.8862 4.5940

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