GENERAL INFO

Title: 000125555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 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: -1098.77720349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4807 0.3124 -2.1147 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4957 -151.3323 -157.7305 1.4128 -0.1889 -2.9002

JOB |

Energies

Energy Value Units
SCF Done: -1098.77718203 Eh
Zero-point correction 0.488592 Eh
Thermal correction to Energy 0.514586 Eh
Thermal correction to Enthalpy 0.515531 Eh
Thermal correction to Gibbs Free Energy 0.429074 Eh
Sum of electronic and zero-point Energies -1098.288590 Eh
Sum of electronic and thermal Energies -1098.262596 Eh
Sum of electronic and thermal Enthalpies -1098.261651 Eh
Sum of electronic and thermal Free Energies -1098.348108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4083 -0.2628 -2.1366 2.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1891 -151.6316 -157.6903 0.1529 1.6789 2.3223

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