GENERAL INFO

Title: 000059209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.04289735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5206 -0.7263 -0.3137 1.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6787 -130.6629 -143.6494 3.7249 0.1146 -2.1843

JOB |

Energies

Energy Value Units
SCF Done: -1019.04285720 Eh
Zero-point correction 0.412087 Eh
Thermal correction to Energy 0.432427 Eh
Thermal correction to Enthalpy 0.433371 Eh
Thermal correction to Gibbs Free Energy 0.362469 Eh
Sum of electronic and zero-point Energies -1018.630770 Eh
Sum of electronic and thermal Energies -1018.610431 Eh
Sum of electronic and thermal Enthalpies -1018.609486 Eh
Sum of electronic and thermal Free Energies -1018.680388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 -0.7474 0.4454 1.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7517 -131.5823 -143.1952 -3.1114 2.7433 -2.5722

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