GENERAL INFO

Title: 000025899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1099.94866568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8024 1.4879 -1.3414 2.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8416 -165.9844 -149.5233 -3.5078 -1.6239 1.1285

JOB |

Energies

Energy Value Units
SCF Done: -1099.94864844 Eh
Zero-point correction 0.507125 Eh
Thermal correction to Energy 0.534686 Eh
Thermal correction to Enthalpy 0.535631 Eh
Thermal correction to Gibbs Free Energy 0.448105 Eh
Sum of electronic and zero-point Energies -1099.441523 Eh
Sum of electronic and thermal Energies -1099.413962 Eh
Sum of electronic and thermal Enthalpies -1099.413018 Eh
Sum of electronic and thermal Free Energies -1099.500544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8963 1.4033 -1.3724 2.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7493 -165.4685 -149.7211 -5.5412 -1.1843 1.7080

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