GENERAL INFO

Title: 000022052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 25 N 1 O 2
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: -790.735598772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3980 -2.9740 0.8762 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5433 -110.9221 -111.2063 -5.7282 -3.4821 -4.3344

JOB |

Energies

Energy Value Units
SCF Done: -790.735546169 Eh
Zero-point correction 0.373518 Eh
Thermal correction to Energy 0.394537 Eh
Thermal correction to Enthalpy 0.395482 Eh
Thermal correction to Gibbs Free Energy 0.321050 Eh
Sum of electronic and zero-point Energies -790.362028 Eh
Sum of electronic and thermal Energies -790.341009 Eh
Sum of electronic and thermal Enthalpies -790.340065 Eh
Sum of electronic and thermal Free Energies -790.414496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3404 -3.1410 -0.1350 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7242 -108.5808 -113.1867 3.5847 -4.9303 3.7083

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