GENERAL INFO

Title: 000215267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O
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: -961.156462425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9494 0.0245 3.9248 4.0381

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4073 -132.6097 -135.8460 -1.5615 -2.5278 -5.8529

JOB |

Energies

Energy Value Units
SCF Done: -961.156330285 Eh
Zero-point correction 0.414787 Eh
Thermal correction to Energy 0.437378 Eh
Thermal correction to Enthalpy 0.438322 Eh
Thermal correction to Gibbs Free Energy 0.361179 Eh
Sum of electronic and zero-point Energies -960.741544 Eh
Sum of electronic and thermal Energies -960.718952 Eh
Sum of electronic and thermal Enthalpies -960.718008 Eh
Sum of electronic and thermal Free Energies -960.795151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9884 -0.6969 3.8528 4.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7743 -130.0243 -138.9243 -1.1556 -3.0652 -4.6218

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