GENERAL INFO

Title: 000142137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76611
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: -1094.22323485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2091 1.5209 -4.0249 6.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5669 -150.6749 -144.5255 -13.4859 7.9628 -1.7424

JOB |

Energies

Energy Value Units
SCF Done: -1094.22323636 Eh
Zero-point correction 0.410753 Eh
Thermal correction to Energy 0.436482 Eh
Thermal correction to Enthalpy 0.437426 Eh
Thermal correction to Gibbs Free Energy 0.350021 Eh
Sum of electronic and zero-point Energies -1093.812484 Eh
Sum of electronic and thermal Energies -1093.786754 Eh
Sum of electronic and thermal Enthalpies -1093.785810 Eh
Sum of electronic and thermal Free Energies -1093.873215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1764 4.3120 -0.5141 6.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6356 -144.0285 -151.2078 -13.1549 -6.4632 -1.8661

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