GENERAL INFO

Title: 000185162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111346
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: -822.575026745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6241 1.9974 -0.0063 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0077 -98.6009 -115.3524 13.4604 2.3553 -0.8590

JOB |

Energies

Energy Value Units
SCF Done: -822.575009081 Eh
Zero-point correction 0.336489 Eh
Thermal correction to Energy 0.356016 Eh
Thermal correction to Enthalpy 0.356960 Eh
Thermal correction to Gibbs Free Energy 0.287099 Eh
Sum of electronic and zero-point Energies -822.238520 Eh
Sum of electronic and thermal Energies -822.218993 Eh
Sum of electronic and thermal Enthalpies -822.218049 Eh
Sum of electronic and thermal Free Energies -822.287910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3747 -2.0585 -0.0306 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9755 -96.2440 -115.3719 9.4707 -2.4274 0.8215

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