GENERAL INFO

Title: 000001223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 2
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: -983.355122085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2963 0.4849 -0.0795 2.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5692 -139.3274 -132.2883 13.3010 -7.5889 -5.1386

JOB |

Energies

Energy Value Units
SCF Done: -983.354985308 Eh
Zero-point correction 0.448421 Eh
Thermal correction to Energy 0.470957 Eh
Thermal correction to Enthalpy 0.471901 Eh
Thermal correction to Gibbs Free Energy 0.398569 Eh
Sum of electronic and zero-point Energies -982.906564 Eh
Sum of electronic and thermal Energies -982.884029 Eh
Sum of electronic and thermal Enthalpies -982.883085 Eh
Sum of electronic and thermal Free Energies -982.956416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3079 0.4310 0.0338 2.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9160 -139.5553 -133.4087 14.2500 -8.1283 -4.7570

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