GENERAL INFO

Title: 000180347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 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: -901.830154574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7666 1.3869 -2.0439 3.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2829 -120.4358 -115.5163 -3.6758 2.7562 -1.1012

JOB |

Energies

Energy Value Units
SCF Done: -901.830170648 Eh
Zero-point correction 0.356480 Eh
Thermal correction to Energy 0.376084 Eh
Thermal correction to Enthalpy 0.377028 Eh
Thermal correction to Gibbs Free Energy 0.308981 Eh
Sum of electronic and zero-point Energies -901.473690 Eh
Sum of electronic and thermal Energies -901.454087 Eh
Sum of electronic and thermal Enthalpies -901.453142 Eh
Sum of electronic and thermal Free Energies -901.521190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7544 1.5361 -1.9450 3.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0109 -120.4102 -115.6464 -3.3008 2.6398 -1.3581

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