GENERAL INFO

Title: 000219163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129114
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: -904.665109740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6190 -1.4631 2.0154 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8548 -125.7983 -129.0735 0.9161 -4.3592 -3.5997

JOB |

Energies

Energy Value Units
SCF Done: -904.665073598 Eh
Zero-point correction 0.379136 Eh
Thermal correction to Energy 0.398799 Eh
Thermal correction to Enthalpy 0.399744 Eh
Thermal correction to Gibbs Free Energy 0.327632 Eh
Sum of electronic and zero-point Energies -904.285937 Eh
Sum of electronic and thermal Energies -904.266274 Eh
Sum of electronic and thermal Enthalpies -904.265330 Eh
Sum of electronic and thermal Free Energies -904.337441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8012 -1.5890 1.8494 2.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3802 -125.3394 -129.8981 0.7015 -4.7146 -2.6672

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