GENERAL INFO

Title: 000004997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -788.340645914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2837 2.6076 -0.3232 2.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7958 -105.5807 -107.6859 -4.8106 5.2012 -2.2126

JOB |

Energies

Energy Value Units
SCF Done: -788.340632760 Eh
Zero-point correction 0.326708 Eh
Thermal correction to Energy 0.346609 Eh
Thermal correction to Enthalpy 0.347553 Eh
Thermal correction to Gibbs Free Energy 0.275911 Eh
Sum of electronic and zero-point Energies -788.013925 Eh
Sum of electronic and thermal Energies -787.994024 Eh
Sum of electronic and thermal Enthalpies -787.993080 Eh
Sum of electronic and thermal Free Energies -788.064722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6815 -2.3923 0.0587 2.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4551 -106.4176 -108.8714 -3.3164 -3.0994 0.6955

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