GENERAL INFO

Title: 000104173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 1
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: -943.914270774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5677 -0.4515 0.0562 7.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6768 -138.0356 -133.3010 -8.3948 9.1901 -5.4505

JOB |

Energies

Energy Value Units
SCF Done: -943.914227339 Eh
Zero-point correction 0.403252 Eh
Thermal correction to Energy 0.426838 Eh
Thermal correction to Enthalpy 0.427782 Eh
Thermal correction to Gibbs Free Energy 0.345982 Eh
Sum of electronic and zero-point Energies -943.510975 Eh
Sum of electronic and thermal Energies -943.487390 Eh
Sum of electronic and thermal Enthalpies -943.486446 Eh
Sum of electronic and thermal Free Energies -943.568246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5749 -0.3088 0.0090 7.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3914 -130.4239 -141.1180 12.6872 -1.6202 2.8874

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