GENERAL INFO

Title: 000218488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26N2O4
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: -1148.50918542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2333 2.6461 0.5436 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6627 -145.0520 -150.6011 -11.9361 3.9168 6.8650

JOB |

Energies

Energy Value Units
SCF Done: -1148.50910496 Eh
Zero-point correction 0.421251 Eh
Thermal correction to Energy 0.447229 Eh
Thermal correction to Enthalpy 0.448173 Eh
Thermal correction to Gibbs Free Energy 0.362913 Eh
Sum of electronic and zero-point Energies -1148.087854 Eh
Sum of electronic and thermal Energies -1148.061876 Eh
Sum of electronic and thermal Enthalpies -1148.060932 Eh
Sum of electronic and thermal Free Energies -1148.146191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3960 -2.4159 -0.2468 5.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6955 -144.2648 -151.2725 13.2494 -1.6286 6.8363

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