GENERAL INFO

Title: 000058475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.282803534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -5.2886 -0.7786 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7087 -100.1225 -108.9557 -4.4395 1.3647 -0.1128

JOB |

Energies

Energy Value Units
SCF Done: -767.282819960 Eh
Zero-point correction 0.318678 Eh
Thermal correction to Energy 0.337256 Eh
Thermal correction to Enthalpy 0.338200 Eh
Thermal correction to Gibbs Free Energy 0.271044 Eh
Sum of electronic and zero-point Energies -766.964141 Eh
Sum of electronic and thermal Energies -766.945564 Eh
Sum of electronic and thermal Enthalpies -766.944620 Eh
Sum of electronic and thermal Free Energies -767.011776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7834 5.1934 1.1551 5.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7843 -100.2353 -108.9771 3.5967 -1.3470 0.2284

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