GENERAL INFO

Title: 000068893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.196699759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8708 -0.8827 -0.4714 1.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0654 -131.0816 -147.9076 -14.5684 -1.7886 -1.9817

JOB |

Energies

Energy Value Units
SCF Done: -999.196777666 Eh
Zero-point correction 0.424643 Eh
Thermal correction to Energy 0.446025 Eh
Thermal correction to Enthalpy 0.446969 Eh
Thermal correction to Gibbs Free Energy 0.373997 Eh
Sum of electronic and zero-point Energies -998.772135 Eh
Sum of electronic and thermal Energies -998.750753 Eh
Sum of electronic and thermal Enthalpies -998.749809 Eh
Sum of electronic and thermal Free Energies -998.822780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8702 -0.8025 0.5990 1.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0086 -131.0080 -148.0699 14.2636 -3.7876 -0.5335

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