GENERAL INFO

Title: 000201391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -1109.10182317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6363 -2.4345 0.0990 2.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8458 -116.5722 -159.1918 5.2116 2.5615 4.8823

JOB |

Energies

Energy Value Units
SCF Done: -1109.10180356 Eh
Zero-point correction 0.379716 Eh
Thermal correction to Energy 0.403756 Eh
Thermal correction to Enthalpy 0.404700 Eh
Thermal correction to Gibbs Free Energy 0.322258 Eh
Sum of electronic and zero-point Energies -1108.722088 Eh
Sum of electronic and thermal Energies -1108.698047 Eh
Sum of electronic and thermal Enthalpies -1108.697103 Eh
Sum of electronic and thermal Free Energies -1108.779546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7980 2.3049 0.2606 2.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9984 -115.2712 -159.0958 4.0031 -3.7259 -4.2621

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