GENERAL INFO

Title: 000048963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.605088751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5710 -1.7074 1.8610 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9466 -116.1759 -113.2106 -2.2750 -0.2638 -0.0412

JOB |

Energies

Energy Value Units
SCF Done: -827.604888942 Eh
Zero-point correction 0.359480 Eh
Thermal correction to Energy 0.377499 Eh
Thermal correction to Enthalpy 0.378443 Eh
Thermal correction to Gibbs Free Energy 0.311538 Eh
Sum of electronic and zero-point Energies -827.245409 Eh
Sum of electronic and thermal Energies -827.227390 Eh
Sum of electronic and thermal Enthalpies -827.226446 Eh
Sum of electronic and thermal Free Energies -827.293351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5535 2.4871 0.4596 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2506 -114.1719 -115.3277 1.3829 2.5024 -1.3521

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