GENERAL INFO

Title: 000116569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -998.708677836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 3.9468 3.2271 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8637 -129.3616 -132.4358 -2.8264 11.7249 -2.9328

JOB |

Energies

Energy Value Units
SCF Done: -998.708687880 Eh
Zero-point correction 0.441278 Eh
Thermal correction to Energy 0.468102 Eh
Thermal correction to Enthalpy 0.469046 Eh
Thermal correction to Gibbs Free Energy 0.375138 Eh
Sum of electronic and zero-point Energies -998.267409 Eh
Sum of electronic and thermal Energies -998.240586 Eh
Sum of electronic and thermal Enthalpies -998.239641 Eh
Sum of electronic and thermal Free Energies -998.333550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 -3.6020 3.6108 5.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0142 -128.6883 -132.8840 -3.7818 -11.6334 2.5417

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