GENERAL INFO

Title: 000105959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -959.365405145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5496 3.1269 -1.6328 3.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1840 -132.3291 -124.5761 2.6247 14.2921 3.5701

JOB |

Energies

Energy Value Units
SCF Done: -959.365330138 Eh
Zero-point correction 0.413480 Eh
Thermal correction to Energy 0.436852 Eh
Thermal correction to Enthalpy 0.437796 Eh
Thermal correction to Gibbs Free Energy 0.359177 Eh
Sum of electronic and zero-point Energies -958.951850 Eh
Sum of electronic and thermal Energies -958.928478 Eh
Sum of electronic and thermal Enthalpies -958.927534 Eh
Sum of electronic and thermal Free Energies -959.006153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8509 2.8296 -2.0039 3.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1540 -129.1545 -123.0463 6.7942 14.6072 6.8440

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