GENERAL INFO

Title: 000110880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109030
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: -768.495716292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8792 0.8801 3.0122 3.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7660 -103.0226 -115.3991 7.6205 -0.8153 0.8795

JOB |

Energies

Energy Value Units
SCF Done: -768.495680749 Eh
Zero-point correction 0.343011 Eh
Thermal correction to Energy 0.361467 Eh
Thermal correction to Enthalpy 0.362412 Eh
Thermal correction to Gibbs Free Energy 0.293599 Eh
Sum of electronic and zero-point Energies -768.152670 Eh
Sum of electronic and thermal Energies -768.134213 Eh
Sum of electronic and thermal Enthalpies -768.133269 Eh
Sum of electronic and thermal Free Energies -768.202081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8747 -1.5577 -2.7255 3.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6562 -103.9967 -115.4634 -6.7108 2.7784 -1.8033

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