GENERAL INFO

Title: 000239934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152876
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: -904.674024748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4573 1.3925 2.6662 3.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7424 -119.9804 -140.7561 1.3875 0.4750 -5.3696

JOB |

Energies

Energy Value Units
SCF Done: -904.674053138 Eh
Zero-point correction 0.378189 Eh
Thermal correction to Energy 0.398486 Eh
Thermal correction to Enthalpy 0.399430 Eh
Thermal correction to Gibbs Free Energy 0.327914 Eh
Sum of electronic and zero-point Energies -904.295864 Eh
Sum of electronic and thermal Energies -904.275568 Eh
Sum of electronic and thermal Enthalpies -904.274623 Eh
Sum of electronic and thermal Free Energies -904.346139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2883 -1.2649 -2.8722 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4021 -118.3996 -142.0010 -2.1872 -0.4020 -1.7731

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