GENERAL INFO

Title: 000003275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2083
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: -1020.23428065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1282 -1.7713 1.2763 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3910 -136.9901 -139.6708 9.0272 0.5885 0.5982

JOB |

Energies

Energy Value Units
SCF Done: -1020.23425327 Eh
Zero-point correction 0.429776 Eh
Thermal correction to Energy 0.454643 Eh
Thermal correction to Enthalpy 0.455587 Eh
Thermal correction to Gibbs Free Energy 0.366684 Eh
Sum of electronic and zero-point Energies -1019.804478 Eh
Sum of electronic and thermal Energies -1019.779611 Eh
Sum of electronic and thermal Enthalpies -1019.778666 Eh
Sum of electronic and thermal Free Energies -1019.867569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7772 2.3906 0.6525 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2212 -139.2766 -139.8272 6.0708 -1.4912 -0.3369

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