GENERAL INFO

Title: 000186312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 4
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: -1209.72506135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2245 3.0568 -1.5911 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4482 -164.5307 -158.4369 -10.2069 0.2750 -6.9201

JOB |

Energies

Energy Value Units
SCF Done: -1209.72508410 Eh
Zero-point correction 0.465297 Eh
Thermal correction to Energy 0.493955 Eh
Thermal correction to Enthalpy 0.494899 Eh
Thermal correction to Gibbs Free Energy 0.402368 Eh
Sum of electronic and zero-point Energies -1209.259787 Eh
Sum of electronic and thermal Energies -1209.231130 Eh
Sum of electronic and thermal Enthalpies -1209.230185 Eh
Sum of electronic and thermal Free Energies -1209.322716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2605 -2.9498 1.7150 4.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3911 -164.7630 -157.9482 10.6340 -0.1117 -6.6429

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