GENERAL INFO

Title: 000121091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92765
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: -1150.62127807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4048 -0.5139 3.4251 3.7375

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2051 -149.2382 -141.7695 -7.7780 -10.3863 -2.9893

JOB |

Energies

Energy Value Units
SCF Done: -1150.62130250 Eh
Zero-point correction 0.452029 Eh
Thermal correction to Energy 0.478052 Eh
Thermal correction to Enthalpy 0.478997 Eh
Thermal correction to Gibbs Free Energy 0.392371 Eh
Sum of electronic and zero-point Energies -1150.169274 Eh
Sum of electronic and thermal Energies -1150.143250 Eh
Sum of electronic and thermal Enthalpies -1150.142306 Eh
Sum of electronic and thermal Free Energies -1150.228932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3899 3.3998 0.6938 3.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9114 -141.0173 -150.3559 7.0403 10.8539 0.0538

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