GENERAL INFO

Title: 000018574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 2
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: -1020.26178577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6060 1.0663 -1.0108 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0552 -137.6026 -136.9720 -4.7010 0.0233 -2.0503

JOB |

Energies

Energy Value Units
SCF Done: -1020.26170898 Eh
Zero-point correction 0.429931 Eh
Thermal correction to Energy 0.453749 Eh
Thermal correction to Enthalpy 0.454693 Eh
Thermal correction to Gibbs Free Energy 0.373133 Eh
Sum of electronic and zero-point Energies -1019.831778 Eh
Sum of electronic and thermal Energies -1019.807960 Eh
Sum of electronic and thermal Enthalpies -1019.807016 Eh
Sum of electronic and thermal Free Energies -1019.888575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 1.0883 -0.8079 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9506 -138.2398 -137.6320 -4.1932 -0.6595 -2.0017

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