GENERAL INFO

Title: 000159829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 3 O 1
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: -1016.45995664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5297 -1.1534 1.5087 1.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1098 -136.7264 -148.1742 8.1558 -19.1820 -1.1394

JOB |

Energies

Energy Value Units
SCF Done: -1016.45993823 Eh
Zero-point correction 0.435707 Eh
Thermal correction to Energy 0.458376 Eh
Thermal correction to Enthalpy 0.459320 Eh
Thermal correction to Gibbs Free Energy 0.383266 Eh
Sum of electronic and zero-point Energies -1016.024232 Eh
Sum of electronic and thermal Energies -1016.001563 Eh
Sum of electronic and thermal Enthalpies -1016.000619 Eh
Sum of electronic and thermal Free Energies -1016.076672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4797 -1.1268 -1.5453 1.9717

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0800 -137.1858 -148.4965 -6.7852 -18.8023 0.8405

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