GENERAL INFO

Title: 000112522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.365416956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2133 -2.5548 0.9324 5.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8612 -107.9013 -113.4192 -2.6761 0.0991 -2.1821

JOB |

Energies

Energy Value Units
SCF Done: -788.365416921 Eh
Zero-point correction 0.328581 Eh
Thermal correction to Energy 0.348204 Eh
Thermal correction to Enthalpy 0.349148 Eh
Thermal correction to Gibbs Free Energy 0.278220 Eh
Sum of electronic and zero-point Energies -788.036836 Eh
Sum of electronic and thermal Energies -788.017213 Eh
Sum of electronic and thermal Enthalpies -788.016268 Eh
Sum of electronic and thermal Free Energies -788.087197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1888 -2.7528 -0.1533 5.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4731 -107.4784 -114.1866 3.2295 -1.2688 0.0288

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