GENERAL INFO

Title: 000049459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1057.34793618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8363 -0.6374 -1.1524 4.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2548 -127.0272 -143.8847 21.3997 5.9845 3.5545

JOB |

Energies

Energy Value Units
SCF Done: -1057.34800941 Eh
Zero-point correction 0.430643 Eh
Thermal correction to Energy 0.454843 Eh
Thermal correction to Enthalpy 0.455787 Eh
Thermal correction to Gibbs Free Energy 0.374540 Eh
Sum of electronic and zero-point Energies -1056.917366 Eh
Sum of electronic and thermal Energies -1056.893166 Eh
Sum of electronic and thermal Enthalpies -1056.892222 Eh
Sum of electronic and thermal Free Energies -1056.973469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7153 -0.6934 -1.4746 4.0569

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4770 -126.7423 -145.3971 22.3772 5.1080 0.1778

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