GENERAL INFO

Title: 000212333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O4
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: -957.081858220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0411 1.4272 3.8937 4.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3801 -124.8397 -132.3977 -4.1512 2.6545 -10.7141

JOB |

Energies

Energy Value Units
SCF Done: -957.081753030 Eh
Zero-point correction 0.371626 Eh
Thermal correction to Energy 0.393095 Eh
Thermal correction to Enthalpy 0.394039 Eh
Thermal correction to Gibbs Free Energy 0.317252 Eh
Sum of electronic and zero-point Energies -956.710127 Eh
Sum of electronic and thermal Energies -956.688658 Eh
Sum of electronic and thermal Enthalpies -956.687714 Eh
Sum of electronic and thermal Free Energies -956.764501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8712 -4.0503 1.2061 4.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6563 -138.0858 -117.1407 -2.1411 -3.2555 -1.1123

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