GENERAL INFO

Title: 000058838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38106
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: -1149.72200939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3852 3.8518 2.1156 5.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7156 -141.5411 -146.9198 8.8866 5.8398 -0.9332

JOB |

Energies

Energy Value Units
SCF Done: -1149.72198568 Eh
Zero-point correction 0.445034 Eh
Thermal correction to Energy 0.470335 Eh
Thermal correction to Enthalpy 0.471279 Eh
Thermal correction to Gibbs Free Energy 0.387168 Eh
Sum of electronic and zero-point Energies -1149.276951 Eh
Sum of electronic and thermal Energies -1149.251651 Eh
Sum of electronic and thermal Enthalpies -1149.250707 Eh
Sum of electronic and thermal Free Energies -1149.334818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6367 3.9575 1.3755 5.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5962 -141.0587 -146.4155 9.0223 4.4254 -1.4907

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