GENERAL INFO

Title: 000299099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO3
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: -1095.39048450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1553 0.4142 0.7316 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3849 -142.2726 -146.7146 1.5246 -4.6161 -4.9542

JOB |

Energies

Energy Value Units
SCF Done: -1095.39046805 Eh
Zero-point correction 0.432215 Eh
Thermal correction to Energy 0.458023 Eh
Thermal correction to Enthalpy 0.458968 Eh
Thermal correction to Gibbs Free Energy 0.373779 Eh
Sum of electronic and zero-point Energies -1094.958253 Eh
Sum of electronic and thermal Energies -1094.932445 Eh
Sum of electronic and thermal Enthalpies -1094.931500 Eh
Sum of electronic and thermal Free Energies -1095.016689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1568 0.4723 -0.6888 3.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4088 -141.5047 -147.8844 -2.2586 -4.3258 4.1562

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