GENERAL INFO

Title: 000001790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.64359847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0627 0.3528 3.7759 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7852 -156.1936 -158.8717 -11.5124 -32.0668 -0.5841

JOB |

Energies

Energy Value Units
SCF Done: -1150.64350947 Eh
Zero-point correction 0.449757 Eh
Thermal correction to Energy 0.476172 Eh
Thermal correction to Enthalpy 0.477116 Eh
Thermal correction to Gibbs Free Energy 0.386034 Eh
Sum of electronic and zero-point Energies -1150.193752 Eh
Sum of electronic and thermal Energies -1150.167338 Eh
Sum of electronic and thermal Enthalpies -1150.166394 Eh
Sum of electronic and thermal Free Energies -1150.257475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -2.1930 -3.0952 3.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6198 -156.5684 -159.5154 -12.1873 -31.1596 -1.2049

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