GENERAL INFO

Title: 000025651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -672.365679103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.2392 -1.5590 -0.0340 18.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
13.7069 -83.5066 -77.9576 3.4580 0.0615 -0.1529

JOB |

Energies

Energy Value Units
SCF Done: -672.365685054 Eh
Zero-point correction 0.294124 Eh
Thermal correction to Energy 0.311684 Eh
Thermal correction to Enthalpy 0.312629 Eh
Thermal correction to Gibbs Free Energy 0.247005 Eh
Sum of electronic and zero-point Energies -672.071561 Eh
Sum of electronic and thermal Energies -672.054001 Eh
Sum of electronic and thermal Enthalpies -672.053056 Eh
Sum of electronic and thermal Free Energies -672.118680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.6327 -1.3196 0.0020 17.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
9.1442 -83.6214 -77.9535 -2.1977 0.0083 -0.0025

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