GENERAL INFO

Title: 000048243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1097.57355734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9681 1.0120 1.5536 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5018 -150.0591 -149.2086 -0.4888 -2.9339 -4.6776

JOB |

Energies

Energy Value Units
SCF Done: -1097.57351321 Eh
Zero-point correction 0.466169 Eh
Thermal correction to Energy 0.490509 Eh
Thermal correction to Enthalpy 0.491453 Eh
Thermal correction to Gibbs Free Energy 0.408233 Eh
Sum of electronic and zero-point Energies -1097.107344 Eh
Sum of electronic and thermal Energies -1097.083004 Eh
Sum of electronic and thermal Enthalpies -1097.082060 Eh
Sum of electronic and thermal Free Energies -1097.165280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0040 0.6424 1.6990 2.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5030 -147.9114 -151.1103 0.0316 -3.4473 -4.3305

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