GENERAL INFO

Title: 000046211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -827.363502550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0286 -0.0345 1.3648 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4662 -117.9864 -117.6189 -2.9735 4.8963 7.7433

JOB |

Energies

Energy Value Units
SCF Done: -827.363623302 Eh
Zero-point correction 0.345602 Eh
Thermal correction to Energy 0.363088 Eh
Thermal correction to Enthalpy 0.364032 Eh
Thermal correction to Gibbs Free Energy 0.300036 Eh
Sum of electronic and zero-point Energies -827.018022 Eh
Sum of electronic and thermal Energies -827.000535 Eh
Sum of electronic and thermal Enthalpies -826.999591 Eh
Sum of electronic and thermal Free Energies -827.063587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 0.2563 1.3802 1.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5815 -119.3540 -117.4680 -2.2221 -3.4574 -8.5350

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