GENERAL INFO

Title: 000261972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168800
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: -955.842226381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0006 0.0016 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0653 -124.9178 -121.3477 1.3235 -5.4837 -9.6090

JOB |

Energies

Energy Value Units
SCF Done: -955.842217040 Eh
Zero-point correction 0.346389 Eh
Thermal correction to Energy 0.369607 Eh
Thermal correction to Enthalpy 0.370551 Eh
Thermal correction to Gibbs Free Energy 0.291646 Eh
Sum of electronic and zero-point Energies -955.495828 Eh
Sum of electronic and thermal Energies -955.472611 Eh
Sum of electronic and thermal Enthalpies -955.471666 Eh
Sum of electronic and thermal Free Energies -955.550571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0006 0.0015 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9611 -124.8393 -121.5305 1.9027 -4.9247 -9.6588

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