GENERAL INFO

Title: 000190832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 4
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: -1170.54667288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9626 -0.1443 1.8436 2.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3671 -146.7425 -156.2935 -5.3270 4.8786 3.5599

JOB |

Energies

Energy Value Units
SCF Done: -1170.54636535 Eh
Zero-point correction 0.439633 Eh
Thermal correction to Energy 0.464273 Eh
Thermal correction to Enthalpy 0.465217 Eh
Thermal correction to Gibbs Free Energy 0.380724 Eh
Sum of electronic and zero-point Energies -1170.106732 Eh
Sum of electronic and thermal Energies -1170.082093 Eh
Sum of electronic and thermal Enthalpies -1170.081149 Eh
Sum of electronic and thermal Free Energies -1170.165642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8488 0.6368 1.8567 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9495 -150.2932 -155.9691 -8.8792 -3.6249 -5.0514

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