GENERAL INFO

Title: 000252537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO
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: -905.869319710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1152 -1.2005 -0.2161 4.2922

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3068 -128.4658 -129.0378 -2.3234 -7.2174 -3.1296

JOB |

Energies

Energy Value Units
SCF Done: -905.869285601 Eh
Zero-point correction 0.399620 Eh
Thermal correction to Energy 0.421067 Eh
Thermal correction to Enthalpy 0.422011 Eh
Thermal correction to Gibbs Free Energy 0.347453 Eh
Sum of electronic and zero-point Energies -905.469665 Eh
Sum of electronic and thermal Energies -905.448218 Eh
Sum of electronic and thermal Enthalpies -905.447274 Eh
Sum of electronic and thermal Free Energies -905.521832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1713 0.4793 -0.8866 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0864 -125.9323 -131.0570 4.2358 6.8805 -1.0333

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