GENERAL INFO

Title: 000003078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1053.75208868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6102 4.1934 -0.1061 4.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7760 -151.3712 -143.0576 2.0071 2.0002 2.9292

JOB |

Energies

Energy Value Units
SCF Done: -1053.75208144 Eh
Zero-point correction 0.361922 Eh
Thermal correction to Energy 0.384546 Eh
Thermal correction to Enthalpy 0.385490 Eh
Thermal correction to Gibbs Free Energy 0.310027 Eh
Sum of electronic and zero-point Energies -1053.390159 Eh
Sum of electronic and thermal Energies -1053.367535 Eh
Sum of electronic and thermal Enthalpies -1053.366591 Eh
Sum of electronic and thermal Free Energies -1053.442054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0416 -3.9315 -0.7572 4.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9029 -150.8502 -144.3049 -3.3406 -1.6886 -4.3138

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