GENERAL INFO

Title: 000058816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38155
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: -1094.12068014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5767 0.9118 1.2017 2.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7491 -133.1643 -151.0334 3.3805 -9.7878 2.1456

JOB |

Energies

Energy Value Units
SCF Done: -1094.12069550 Eh
Zero-point correction 0.411301 Eh
Thermal correction to Energy 0.435991 Eh
Thermal correction to Enthalpy 0.436935 Eh
Thermal correction to Gibbs Free Energy 0.353171 Eh
Sum of electronic and zero-point Energies -1093.709394 Eh
Sum of electronic and thermal Energies -1093.684704 Eh
Sum of electronic and thermal Enthalpies -1093.683760 Eh
Sum of electronic and thermal Free Energies -1093.767525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3471 1.1997 -1.4024 2.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5094 -132.7435 -151.3275 -1.8162 -10.0416 -2.4935

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