GENERAL INFO

Title: 000287604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO
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: -943.899377568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0069 3.1220 2.7099 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2452 -140.0456 -136.7363 -16.6469 -0.6108 0.4401

JOB |

Energies

Energy Value Units
SCF Done: -943.899466039 Eh
Zero-point correction 0.406503 Eh
Thermal correction to Energy 0.427918 Eh
Thermal correction to Enthalpy 0.428862 Eh
Thermal correction to Gibbs Free Energy 0.355152 Eh
Sum of electronic and zero-point Energies -943.492963 Eh
Sum of electronic and thermal Energies -943.471548 Eh
Sum of electronic and thermal Enthalpies -943.470604 Eh
Sum of electronic and thermal Free Energies -943.544314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8957 -3.3813 -2.5988 6.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5079 -140.9266 -137.2966 16.6518 -0.0560 -0.1125

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