GENERAL INFO

Title: 000016211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -789.542967766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2150 -0.0834 -1.7976 1.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5807 -103.9983 -113.0093 -0.6382 5.9357 4.4340

JOB |

Energies

Energy Value Units
SCF Done: -789.542907657 Eh
Zero-point correction 0.346931 Eh
Thermal correction to Energy 0.367582 Eh
Thermal correction to Enthalpy 0.368526 Eh
Thermal correction to Gibbs Free Energy 0.294362 Eh
Sum of electronic and zero-point Energies -789.195976 Eh
Sum of electronic and thermal Energies -789.175325 Eh
Sum of electronic and thermal Enthalpies -789.174381 Eh
Sum of electronic and thermal Free Energies -789.248546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1920 -0.5030 -1.7304 1.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7764 -102.5418 -114.3980 0.7729 5.8436 1.8567

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