GENERAL INFO

Title: 000137588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1147.39642286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2087 0.2073 0.0210 1.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9375 -143.2559 -148.6173 24.9319 -0.8951 0.4122

JOB |

Energies

Energy Value Units
SCF Done: -1147.39645351 Eh
Zero-point correction 0.394249 Eh
Thermal correction to Energy 0.421990 Eh
Thermal correction to Enthalpy 0.422935 Eh
Thermal correction to Gibbs Free Energy 0.332903 Eh
Sum of electronic and zero-point Energies -1147.002204 Eh
Sum of electronic and thermal Energies -1146.974463 Eh
Sum of electronic and thermal Enthalpies -1146.973519 Eh
Sum of electronic and thermal Free Energies -1147.063550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2131 -0.1819 -0.0011 1.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9795 -144.2918 -148.5692 -24.6554 0.0679 0.0678

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