GENERAL INFO

Title: 000121903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -768.503440924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0710 5.5838 -0.3636 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1821 -105.0744 -111.2127 6.3791 1.9375 0.1229

JOB |

Energies

Energy Value Units
SCF Done: -768.503440616 Eh
Zero-point correction 0.344028 Eh
Thermal correction to Energy 0.361812 Eh
Thermal correction to Enthalpy 0.362756 Eh
Thermal correction to Gibbs Free Energy 0.299007 Eh
Sum of electronic and zero-point Energies -768.159413 Eh
Sum of electronic and thermal Energies -768.141629 Eh
Sum of electronic and thermal Enthalpies -768.140685 Eh
Sum of electronic and thermal Free Energies -768.204434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 -5.5840 -0.1623 5.6972

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9995 -105.0183 -111.2049 6.4077 -2.1425 -0.3415

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