GENERAL INFO

Title: 000215458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.60762549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7116 3.5980 0.3165 3.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9534 -142.7236 -150.4485 -9.4813 -1.5771 1.9792

JOB |

Energies

Energy Value Units
SCF Done: -1134.60761531 Eh
Zero-point correction 0.462281 Eh
Thermal correction to Energy 0.487907 Eh
Thermal correction to Enthalpy 0.488852 Eh
Thermal correction to Gibbs Free Energy 0.404894 Eh
Sum of electronic and zero-point Energies -1134.145334 Eh
Sum of electronic and thermal Energies -1134.119708 Eh
Sum of electronic and thermal Enthalpies -1134.118764 Eh
Sum of electronic and thermal Free Energies -1134.202721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1528 3.8119 0.3481 3.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1161 -144.5985 -150.8381 7.4024 0.7398 0.0536

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