GENERAL INFO

Title: 000047019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -844.016529783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0213 -2.2834 -0.5192 11.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5107 -97.9543 -103.0914 15.9372 4.8258 7.1023

JOB |

Energies

Energy Value Units
SCF Done: -844.016426734 Eh
Zero-point correction 0.362206 Eh
Thermal correction to Energy 0.380156 Eh
Thermal correction to Enthalpy 0.381100 Eh
Thermal correction to Gibbs Free Energy 0.316194 Eh
Sum of electronic and zero-point Energies -843.654221 Eh
Sum of electronic and thermal Energies -843.636271 Eh
Sum of electronic and thermal Enthalpies -843.635327 Eh
Sum of electronic and thermal Free Energies -843.700232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0560 -1.1465 -0.0049 11.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.8783 -94.1442 -108.2444 12.0540 -3.1127 0.4622

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