GENERAL INFO

Title: 000220349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133522
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: -904.657055926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7436 4.2369 -1.8531 5.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6258 -135.6539 -139.3947 -1.7031 -3.0502 -0.1538

JOB |

Energies

Energy Value Units
SCF Done: -904.657036838 Eh
Zero-point correction 0.376028 Eh
Thermal correction to Energy 0.396686 Eh
Thermal correction to Enthalpy 0.397630 Eh
Thermal correction to Gibbs Free Energy 0.327691 Eh
Sum of electronic and zero-point Energies -904.281009 Eh
Sum of electronic and thermal Energies -904.260351 Eh
Sum of electronic and thermal Enthalpies -904.259407 Eh
Sum of electronic and thermal Free Energies -904.329346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7600 -4.3269 1.5932 5.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9050 -135.8078 -139.5974 1.8098 2.6113 0.2416

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