GENERAL INFO

Title: 000293427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34N2O
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: -1080.11871175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2269 -2.6839 1.4141 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6745 -152.3850 -159.6878 2.6414 8.3227 0.4079

JOB |

Energies

Energy Value Units
SCF Done: -1080.11867582 Eh
Zero-point correction 0.523659 Eh
Thermal correction to Energy 0.550135 Eh
Thermal correction to Enthalpy 0.551079 Eh
Thermal correction to Gibbs Free Energy 0.463159 Eh
Sum of electronic and zero-point Energies -1079.595017 Eh
Sum of electronic and thermal Energies -1079.568541 Eh
Sum of electronic and thermal Enthalpies -1079.567597 Eh
Sum of electronic and thermal Free Energies -1079.655517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1957 -2.9799 0.7220 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5592 -152.8343 -158.9774 -0.2688 9.0220 1.8691

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