GENERAL INFO

Title: 000278304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO3
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: -1092.97728608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7156 0.2640 0.7635 1.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7417 -149.7413 -146.7347 -4.8254 0.6908 -2.5083

JOB |

Energies

Energy Value Units
SCF Done: -1092.97725848 Eh
Zero-point correction 0.392773 Eh
Thermal correction to Energy 0.415542 Eh
Thermal correction to Enthalpy 0.416487 Eh
Thermal correction to Gibbs Free Energy 0.337592 Eh
Sum of electronic and zero-point Energies -1092.584485 Eh
Sum of electronic and thermal Energies -1092.561716 Eh
Sum of electronic and thermal Enthalpies -1092.560772 Eh
Sum of electronic and thermal Free Energies -1092.639667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7298 0.0823 0.7733 1.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3617 -147.0615 -149.4280 -5.1567 0.5855 2.7486

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