GENERAL INFO

Title: 000141500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1023.61562181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6670 0.0451 -0.0945 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3088 -155.8092 -145.6585 5.2155 6.3683 3.8512

JOB |

Energies

Energy Value Units
SCF Done: -1023.61559059 Eh
Zero-point correction 0.480598 Eh
Thermal correction to Energy 0.506661 Eh
Thermal correction to Enthalpy 0.507605 Eh
Thermal correction to Gibbs Free Energy 0.420158 Eh
Sum of electronic and zero-point Energies -1023.134992 Eh
Sum of electronic and thermal Energies -1023.108930 Eh
Sum of electronic and thermal Enthalpies -1023.107985 Eh
Sum of electronic and thermal Free Energies -1023.195432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6667 -0.0426 0.1103 1.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5572 -145.1031 -156.4597 -8.2479 -0.2347 -2.8829

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