GENERAL INFO

Title: 000033202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 O 1
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: -770.848538598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3076 0.0003 0.3687 1.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9439 -106.2351 -110.5918 7.4367 -5.5471 3.9162

JOB |

Energies

Energy Value Units
SCF Done: -770.848451541 Eh
Zero-point correction 0.384867 Eh
Thermal correction to Energy 0.404426 Eh
Thermal correction to Enthalpy 0.405371 Eh
Thermal correction to Gibbs Free Energy 0.335352 Eh
Sum of electronic and zero-point Energies -770.463584 Eh
Sum of electronic and thermal Energies -770.444025 Eh
Sum of electronic and thermal Enthalpies -770.443081 Eh
Sum of electronic and thermal Free Energies -770.513100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3043 -0.0761 -0.3702 1.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2437 -105.1086 -111.7619 -6.1454 6.9949 2.9230

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