GENERAL INFO

Title: 000048194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.44020014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7030 0.9402 0.5598 1.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7601 -137.8952 -148.3332 4.6473 5.8136 -1.4214

JOB |

Energies

Energy Value Units
SCF Done: -1133.44015960 Eh
Zero-point correction 0.442481 Eh
Thermal correction to Energy 0.467370 Eh
Thermal correction to Enthalpy 0.468314 Eh
Thermal correction to Gibbs Free Energy 0.385257 Eh
Sum of electronic and zero-point Energies -1132.997678 Eh
Sum of electronic and thermal Energies -1132.972789 Eh
Sum of electronic and thermal Enthalpies -1132.971845 Eh
Sum of electronic and thermal Free Energies -1133.054903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6785 -0.9905 -0.5004 1.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5414 -137.4873 -149.9905 -1.4288 -8.5510 -0.9323

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