GENERAL INFO

Title: 000182927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1021.45561690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8202 -1.1458 -1.4998 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1601 -136.3629 -138.2744 6.9006 3.6404 -1.5971

JOB |

Energies

Energy Value Units
SCF Done: -1021.45557032 Eh
Zero-point correction 0.452000 Eh
Thermal correction to Energy 0.476630 Eh
Thermal correction to Enthalpy 0.477574 Eh
Thermal correction to Gibbs Free Energy 0.393391 Eh
Sum of electronic and zero-point Energies -1021.003571 Eh
Sum of electronic and thermal Energies -1020.978941 Eh
Sum of electronic and thermal Enthalpies -1020.977996 Eh
Sum of electronic and thermal Free Energies -1021.062179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 1.2068 -1.3692 2.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1707 -137.4197 -138.5510 6.8268 -2.7986 2.4334

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