GENERAL INFO

Title: 000005573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 O 5
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: -1284.88459931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6136 4.4908 2.1385 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9537 -163.6137 -165.0839 -4.8358 -1.2134 -4.1551

JOB |

Energies

Energy Value Units
SCF Done: -1284.88460253 Eh
Zero-point correction 0.468113 Eh
Thermal correction to Energy 0.498396 Eh
Thermal correction to Enthalpy 0.499340 Eh
Thermal correction to Gibbs Free Energy 0.403687 Eh
Sum of electronic and zero-point Energies -1284.416490 Eh
Sum of electronic and thermal Energies -1284.386207 Eh
Sum of electronic and thermal Enthalpies -1284.385263 Eh
Sum of electronic and thermal Free Energies -1284.480915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6019 4.5485 2.0223 5.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9430 -162.9083 -164.9102 -4.6762 -0.8945 -4.1080

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