GENERAL INFO

Title: 000056829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 3
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: -1056.13482487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6390 0.4288 2.7272 3.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7590 -135.6681 -139.1447 -5.9343 -5.6427 0.4112

JOB |

Energies

Energy Value Units
SCF Done: -1056.13474931 Eh
Zero-point correction 0.405143 Eh
Thermal correction to Energy 0.429561 Eh
Thermal correction to Enthalpy 0.430506 Eh
Thermal correction to Gibbs Free Energy 0.346598 Eh
Sum of electronic and zero-point Energies -1055.729607 Eh
Sum of electronic and thermal Energies -1055.705188 Eh
Sum of electronic and thermal Enthalpies -1055.704244 Eh
Sum of electronic and thermal Free Energies -1055.788151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2990 1.1662 2.8184 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2832 -139.4793 -139.4161 -2.3233 -6.5841 -2.5483

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