GENERAL INFO

Title: 000218132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129682
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: -959.928428914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 -1.3093 2.3351 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9887 -128.2350 -131.3532 -4.1734 -3.5679 -0.6112

JOB |

Energies

Energy Value Units
SCF Done: -959.928371662 Eh
Zero-point correction 0.394708 Eh
Thermal correction to Energy 0.415842 Eh
Thermal correction to Enthalpy 0.416786 Eh
Thermal correction to Gibbs Free Energy 0.341455 Eh
Sum of electronic and zero-point Energies -959.533664 Eh
Sum of electronic and thermal Energies -959.512529 Eh
Sum of electronic and thermal Enthalpies -959.511585 Eh
Sum of electronic and thermal Free Energies -959.586917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9007 1.0417 -2.4656 2.8241

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1242 -127.9893 -131.0915 4.1897 3.6165 -0.7608

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