GENERAL INFO

Title: 000128024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 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: -1163.10152661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8217 -5.8352 3.7175 7.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8698 -143.5086 -155.1290 22.7979 -14.6199 2.5052

JOB |

Energies

Energy Value Units
SCF Done: -1163.10151878 Eh
Zero-point correction 0.370145 Eh
Thermal correction to Energy 0.395307 Eh
Thermal correction to Enthalpy 0.396251 Eh
Thermal correction to Gibbs Free Energy 0.314094 Eh
Sum of electronic and zero-point Energies -1162.731373 Eh
Sum of electronic and thermal Energies -1162.706212 Eh
Sum of electronic and thermal Enthalpies -1162.705267 Eh
Sum of electronic and thermal Free Energies -1162.787425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9863 -5.7265 3.7578 7.4721

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2805 -142.8749 -155.2391 23.2667 -15.0904 2.2642

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