GENERAL INFO

Title: 000299565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO
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: -1022.40476923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6768 -0.5409 -0.3568 2.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0362 -145.7353 -146.5693 -2.8062 -5.8936 -6.3225

JOB |

Energies

Energy Value Units
SCF Done: -1022.40449685 Eh
Zero-point correction 0.460052 Eh
Thermal correction to Energy 0.484664 Eh
Thermal correction to Enthalpy 0.485608 Eh
Thermal correction to Gibbs Free Energy 0.402041 Eh
Sum of electronic and zero-point Energies -1021.944445 Eh
Sum of electronic and thermal Energies -1021.919833 Eh
Sum of electronic and thermal Enthalpies -1021.918889 Eh
Sum of electronic and thermal Free Energies -1022.002455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6614 -0.5333 -0.4692 2.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1750 -143.7593 -148.7934 -1.9699 -6.2553 -5.9996

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