GENERAL INFO

Title: 000132412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 3 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: -822.511052700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1213 1.2490 1.4757 2.8701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6698 -120.3457 -108.2719 -3.6372 -0.5919 -0.4400

JOB |

Energies

Energy Value Units
SCF Done: -822.511036124 Eh
Zero-point correction 0.334511 Eh
Thermal correction to Energy 0.354048 Eh
Thermal correction to Enthalpy 0.354992 Eh
Thermal correction to Gibbs Free Energy 0.282948 Eh
Sum of electronic and zero-point Energies -822.176525 Eh
Sum of electronic and thermal Energies -822.156988 Eh
Sum of electronic and thermal Enthalpies -822.156044 Eh
Sum of electronic and thermal Free Energies -822.228088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3386 0.2832 1.6404 2.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4063 -115.0149 -108.6622 -8.5369 -1.3604 -0.7883

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