GENERAL INFO

Title: 000071147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1204.76223852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 1.5235 4.3351 4.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4613 -162.0313 -164.8297 2.4359 3.8128 11.8123

JOB |

Energies

Energy Value Units
SCF Done: -1204.76226105 Eh
Zero-point correction 0.446042 Eh
Thermal correction to Energy 0.472691 Eh
Thermal correction to Enthalpy 0.473635 Eh
Thermal correction to Gibbs Free Energy 0.386145 Eh
Sum of electronic and zero-point Energies -1204.316220 Eh
Sum of electronic and thermal Energies -1204.289570 Eh
Sum of electronic and thermal Enthalpies -1204.288626 Eh
Sum of electronic and thermal Free Energies -1204.376116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4519 0.4429 -4.3223 4.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9834 -162.0792 -163.0833 -5.1872 0.4960 -12.9019

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