GENERAL INFO

Title: 000288122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO5
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: -1283.67467272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1684 0.8523 -2.6450 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5592 -149.0267 -170.3397 18.6989 4.4289 -8.9849

JOB |

Energies

Energy Value Units
SCF Done: -1283.67452036 Eh
Zero-point correction 0.447351 Eh
Thermal correction to Energy 0.475730 Eh
Thermal correction to Enthalpy 0.476674 Eh
Thermal correction to Gibbs Free Energy 0.388848 Eh
Sum of electronic and zero-point Energies -1283.227169 Eh
Sum of electronic and thermal Energies -1283.198791 Eh
Sum of electronic and thermal Enthalpies -1283.197847 Eh
Sum of electronic and thermal Free Energies -1283.285672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0980 1.3804 2.4162 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7022 -144.6318 -172.5691 -17.3022 9.5022 2.9092

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