GENERAL INFO

Title: 000023317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -861.815532478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 -2.6412 -2.3308 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5332 -116.1389 -120.4380 4.7646 3.1082 4.6906

JOB |

Energies

Energy Value Units
SCF Done: -861.815528051 Eh
Zero-point correction 0.363122 Eh
Thermal correction to Energy 0.384378 Eh
Thermal correction to Enthalpy 0.385322 Eh
Thermal correction to Gibbs Free Energy 0.311812 Eh
Sum of electronic and zero-point Energies -861.452406 Eh
Sum of electronic and thermal Energies -861.431150 Eh
Sum of electronic and thermal Enthalpies -861.430206 Eh
Sum of electronic and thermal Free Energies -861.503716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 3.5113 0.3149 3.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2175 -113.0983 -123.4729 -4.5398 1.7974 -1.7022

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