GENERAL INFO

Title: 000289059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O4
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: -955.942932504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5526 1.3286 -0.8245 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7239 -113.2447 -135.0835 -7.1668 -0.8298 -1.9104

JOB |

Energies

Energy Value Units
SCF Done: -955.942860100 Eh
Zero-point correction 0.349563 Eh
Thermal correction to Energy 0.370321 Eh
Thermal correction to Enthalpy 0.371265 Eh
Thermal correction to Gibbs Free Energy 0.300027 Eh
Sum of electronic and zero-point Energies -955.593297 Eh
Sum of electronic and thermal Energies -955.572539 Eh
Sum of electronic and thermal Enthalpies -955.571595 Eh
Sum of electronic and thermal Free Energies -955.642833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5153 1.5552 0.5989 4.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4857 -114.0609 -135.1645 7.8803 -0.2968 2.0667

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