GENERAL INFO

Title: 000058793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1096.57393090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0948 -0.0496 3.6042 4.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3822 -140.2757 -157.9531 -4.8922 8.5344 4.1472

JOB |

Energies

Energy Value Units
SCF Done: -1096.57388842 Eh
Zero-point correction 0.457941 Eh
Thermal correction to Energy 0.482927 Eh
Thermal correction to Enthalpy 0.483871 Eh
Thermal correction to Gibbs Free Energy 0.401059 Eh
Sum of electronic and zero-point Energies -1096.115948 Eh
Sum of electronic and thermal Energies -1096.090962 Eh
Sum of electronic and thermal Enthalpies -1096.090018 Eh
Sum of electronic and thermal Free Energies -1096.172829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3859 -0.7319 3.2510 4.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4649 -139.7063 -156.9143 -2.3454 -10.6071 0.6174

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