GENERAL INFO

Title: 000196866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117468
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: -1147.09862724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4324 1.1265 1.0327 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9344 -163.8347 -146.3245 20.8052 2.3304 -1.6687

JOB |

Energies

Energy Value Units
SCF Done: -1147.09860283 Eh
Zero-point correction 0.393299 Eh
Thermal correction to Energy 0.412607 Eh
Thermal correction to Enthalpy 0.413552 Eh
Thermal correction to Gibbs Free Energy 0.348023 Eh
Sum of electronic and zero-point Energies -1146.705303 Eh
Sum of electronic and thermal Energies -1146.685995 Eh
Sum of electronic and thermal Enthalpies -1146.685051 Eh
Sum of electronic and thermal Free Energies -1146.750580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4268 -1.0839 1.0944 3.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7604 -163.4583 -146.4735 20.8723 -2.8873 2.2281

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