GENERAL INFO

Title: 000236210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136575
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: -905.872246914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0309 -2.3190 -1.0821 4.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3213 -135.5769 -127.0850 -9.6012 -2.5606 -7.4364

JOB |

Energies

Energy Value Units
SCF Done: -905.872189062 Eh
Zero-point correction 0.402353 Eh
Thermal correction to Energy 0.422070 Eh
Thermal correction to Enthalpy 0.423014 Eh
Thermal correction to Gibbs Free Energy 0.353268 Eh
Sum of electronic and zero-point Energies -905.469836 Eh
Sum of electronic and thermal Energies -905.450119 Eh
Sum of electronic and thermal Enthalpies -905.449175 Eh
Sum of electronic and thermal Free Energies -905.518921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8846 2.5227 -1.1577 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9209 -135.6626 -127.8193 -8.4566 2.7106 7.8254

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