GENERAL INFO

Title: 000268097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164707
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: -943.913973235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5334 1.1156 0.2845 1.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6271 -132.1148 -131.9174 2.9128 -3.1859 0.4369

JOB |

Energies

Energy Value Units
SCF Done: -943.913989751 Eh
Zero-point correction 0.402305 Eh
Thermal correction to Energy 0.425316 Eh
Thermal correction to Enthalpy 0.426261 Eh
Thermal correction to Gibbs Free Energy 0.350444 Eh
Sum of electronic and zero-point Energies -943.511685 Eh
Sum of electronic and thermal Energies -943.488673 Eh
Sum of electronic and thermal Enthalpies -943.487729 Eh
Sum of electronic and thermal Free Energies -943.563546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5113 -1.1436 0.1985 1.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4734 -132.1347 -132.0453 2.4887 3.2818 -0.5432

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