GENERAL INFO

Title: 000040672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27990
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: -1147.33979490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1332 8.0557 1.7976 8.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1834 -159.6656 -148.8442 -2.4500 -3.4227 13.7915

JOB |

Energies

Energy Value Units
SCF Done: -1147.33977128 Eh
Zero-point correction 0.396986 Eh
Thermal correction to Energy 0.423487 Eh
Thermal correction to Enthalpy 0.424431 Eh
Thermal correction to Gibbs Free Energy 0.336711 Eh
Sum of electronic and zero-point Energies -1146.942785 Eh
Sum of electronic and thermal Energies -1146.916284 Eh
Sum of electronic and thermal Enthalpies -1146.915340 Eh
Sum of electronic and thermal Free Energies -1147.003060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2338 -6.4496 5.1456 8.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8291 -164.5456 -141.1278 0.0442 3.2623 -5.2370

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