GENERAL INFO

Title: 000147128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.16143592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0320 1.4117 -3.4246 3.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5502 -134.6678 -145.5486 -13.4187 10.0829 -0.4473

JOB |

Energies

Energy Value Units
SCF Done: -1094.16142758 Eh
Zero-point correction 0.412710 Eh
Thermal correction to Energy 0.436942 Eh
Thermal correction to Enthalpy 0.437886 Eh
Thermal correction to Gibbs Free Energy 0.353335 Eh
Sum of electronic and zero-point Energies -1093.748718 Eh
Sum of electronic and thermal Energies -1093.724486 Eh
Sum of electronic and thermal Enthalpies -1093.723542 Eh
Sum of electronic and thermal Free Energies -1093.808093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1769 -1.3994 -3.3829 3.8455

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8064 -134.3849 -144.8935 -13.4036 -10.3001 0.8628

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