GENERAL INFO

Title: 000004515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1147.04308833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1117 -0.1574 -2.3741 2.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0947 -134.0735 -154.9705 -2.5985 -15.6832 -3.3316

JOB |

Energies

Energy Value Units
SCF Done: -1147.04311358 Eh
Zero-point correction 0.384338 Eh
Thermal correction to Energy 0.408041 Eh
Thermal correction to Enthalpy 0.408985 Eh
Thermal correction to Gibbs Free Energy 0.326284 Eh
Sum of electronic and zero-point Energies -1146.658776 Eh
Sum of electronic and thermal Energies -1146.635072 Eh
Sum of electronic and thermal Enthalpies -1146.634128 Eh
Sum of electronic and thermal Free Energies -1146.716829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3761 1.0518 2.1036 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3679 -134.5463 -152.1434 -3.1242 -15.6944 -4.1869

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