GENERAL INFO

Title: 000213147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.961692740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6418 -0.6636 3.4888 3.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4456 -131.3167 -142.9221 -2.6762 7.1934 -0.5912

JOB |

Energies

Energy Value Units
SCF Done: -959.961692481 Eh
Zero-point correction 0.394107 Eh
Thermal correction to Energy 0.415521 Eh
Thermal correction to Enthalpy 0.416465 Eh
Thermal correction to Gibbs Free Energy 0.345348 Eh
Sum of electronic and zero-point Energies -959.567586 Eh
Sum of electronic and thermal Energies -959.546172 Eh
Sum of electronic and thermal Enthalpies -959.545228 Eh
Sum of electronic and thermal Free Energies -959.616345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0879 0.8743 -3.1924 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7632 -131.6466 -140.1791 3.3516 -8.9819 0.1560

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