GENERAL INFO

Title: 000256263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163007
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: -959.911216838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7620 0.5032 -2.2258 3.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1836 -143.5308 -124.7520 1.4299 -1.2319 -2.3703

JOB |

Energies

Energy Value Units
SCF Done: -959.911204955 Eh
Zero-point correction 0.395038 Eh
Thermal correction to Energy 0.415120 Eh
Thermal correction to Enthalpy 0.416065 Eh
Thermal correction to Gibbs Free Energy 0.344337 Eh
Sum of electronic and zero-point Energies -959.516166 Eh
Sum of electronic and thermal Energies -959.496085 Eh
Sum of electronic and thermal Enthalpies -959.495140 Eh
Sum of electronic and thermal Free Energies -959.566868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7805 -2.2513 0.1739 3.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3314 -124.4305 -143.8233 2.0863 -0.9691 0.6113

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