GENERAL INFO

Title: 000058805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 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: -1058.52545620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4412 -0.5791 1.4390 3.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8040 -142.7994 -142.8160 -4.6117 2.4618 5.4454

JOB |

Energies

Energy Value Units
SCF Done: -1058.52545748 Eh
Zero-point correction 0.448408 Eh
Thermal correction to Energy 0.473968 Eh
Thermal correction to Enthalpy 0.474912 Eh
Thermal correction to Gibbs Free Energy 0.392582 Eh
Sum of electronic and zero-point Energies -1058.077049 Eh
Sum of electronic and thermal Energies -1058.051490 Eh
Sum of electronic and thermal Enthalpies -1058.050546 Eh
Sum of electronic and thermal Free Energies -1058.132875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4543 0.0829 1.5234 3.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8900 -139.7651 -145.5451 -3.5579 -3.8741 -4.4198

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