GENERAL INFO

Title: 000040566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 32 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: -961.782196478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.3332 -0.0060 0.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3439 -117.7300 -135.9086 0.0645 1.7441 -0.0785

JOB |

Energies

Energy Value Units
SCF Done: -961.782095968 Eh
Zero-point correction 0.456727 Eh
Thermal correction to Energy 0.482749 Eh
Thermal correction to Enthalpy 0.483693 Eh
Thermal correction to Gibbs Free Energy 0.397810 Eh
Sum of electronic and zero-point Energies -961.325369 Eh
Sum of electronic and thermal Energies -961.299347 Eh
Sum of electronic and thermal Enthalpies -961.298403 Eh
Sum of electronic and thermal Free Energies -961.384285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.3336 -0.0039 0.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2578 -117.8502 -135.9950 0.0008 -0.0262 -0.0342

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