GENERAL INFO

Title: 000268761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.646768879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1490 -2.5049 -1.5053 2.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9027 -131.9776 -125.4482 -1.5204 6.4762 0.5494

JOB |

Energies

Energy Value Units
SCF Done: -904.646777741 Eh
Zero-point correction 0.374009 Eh
Thermal correction to Energy 0.395651 Eh
Thermal correction to Enthalpy 0.396595 Eh
Thermal correction to Gibbs Free Energy 0.321669 Eh
Sum of electronic and zero-point Energies -904.272769 Eh
Sum of electronic and thermal Energies -904.251127 Eh
Sum of electronic and thermal Enthalpies -904.250183 Eh
Sum of electronic and thermal Free Energies -904.325108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0984 -1.0095 -2.7449 2.9263

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8966 -131.7505 -126.2643 0.5348 3.2114 -0.6470

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