GENERAL INFO

Title: 000260303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28N2O3
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: -1150.64903636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 2.2270 0.6680 2.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3869 -155.9630 -147.1756 -16.0234 1.2210 1.4309

JOB |

Energies

Energy Value Units
SCF Done: -1150.64907854 Eh
Zero-point correction 0.452188 Eh
Thermal correction to Energy 0.478151 Eh
Thermal correction to Enthalpy 0.479095 Eh
Thermal correction to Gibbs Free Energy 0.390363 Eh
Sum of electronic and zero-point Energies -1150.196891 Eh
Sum of electronic and thermal Energies -1150.170928 Eh
Sum of electronic and thermal Enthalpies -1150.169984 Eh
Sum of electronic and thermal Free Energies -1150.258715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5246 2.2454 0.1886 2.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1620 -156.4456 -147.9671 -14.7760 4.3369 3.0449

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