GENERAL INFO

Title: 000020425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1094.20283211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2897 -0.3983 2.9121 2.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0520 -138.2556 -144.2515 -9.8497 2.9198 2.0325

JOB |

Energies

Energy Value Units
SCF Done: -1094.20268890 Eh
Zero-point correction 0.415402 Eh
Thermal correction to Energy 0.438656 Eh
Thermal correction to Enthalpy 0.439601 Eh
Thermal correction to Gibbs Free Energy 0.355656 Eh
Sum of electronic and zero-point Energies -1093.787286 Eh
Sum of electronic and thermal Energies -1093.764033 Eh
Sum of electronic and thermal Enthalpies -1093.763088 Eh
Sum of electronic and thermal Free Energies -1093.847033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6985 -0.9772 2.6980 2.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6586 -155.3515 -143.4882 7.2291 -1.1300 -0.7497

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