GENERAL INFO

Title: 000200473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -998.318965283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4062 -4.5417 -1.7725 11.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2620 -119.8460 -119.3658 3.0738 1.9847 -5.1005

JOB |

Energies

Energy Value Units
SCF Done: -998.318832139 Eh
Zero-point correction 0.412858 Eh
Thermal correction to Energy 0.434152 Eh
Thermal correction to Enthalpy 0.435096 Eh
Thermal correction to Gibbs Free Energy 0.360598 Eh
Sum of electronic and zero-point Energies -997.905974 Eh
Sum of electronic and thermal Energies -997.884680 Eh
Sum of electronic and thermal Enthalpies -997.883736 Eh
Sum of electronic and thermal Free Energies -997.958234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6121 -1.6910 -3.6776 10.4296

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8608 -113.1798 -125.2829 -8.7032 2.6966 -2.1822

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