GENERAL INFO

Title: 000067389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41335
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: -1020.20272211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3829 0.9407 -3.1228 3.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0742 -151.1590 -139.5350 3.2232 -7.7519 -6.2751

JOB |

Energies

Energy Value Units
SCF Done: -1020.20271381 Eh
Zero-point correction 0.433011 Eh
Thermal correction to Energy 0.456208 Eh
Thermal correction to Enthalpy 0.457153 Eh
Thermal correction to Gibbs Free Energy 0.380865 Eh
Sum of electronic and zero-point Energies -1019.769703 Eh
Sum of electronic and thermal Energies -1019.746505 Eh
Sum of electronic and thermal Enthalpies -1019.745561 Eh
Sum of electronic and thermal Free Energies -1019.821849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4133 -0.9418 3.1089 3.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3783 -151.4277 -139.2746 -2.8868 8.1330 -5.9800

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