GENERAL INFO

Title: 000275035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192469
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: -1134.65096903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4652 -1.6716 -0.1149 2.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9664 -148.0945 -154.8919 1.9797 -1.2420 3.5736

JOB |

Energies

Energy Value Units
SCF Done: -1134.65084626 Eh
Zero-point correction 0.459328 Eh
Thermal correction to Energy 0.486627 Eh
Thermal correction to Enthalpy 0.487572 Eh
Thermal correction to Gibbs Free Energy 0.397631 Eh
Sum of electronic and zero-point Energies -1134.191518 Eh
Sum of electronic and thermal Energies -1134.164219 Eh
Sum of electronic and thermal Enthalpies -1134.163275 Eh
Sum of electronic and thermal Free Energies -1134.253215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2088 2.0004 -0.0071 2.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8790 -147.7104 -154.9712 2.4140 2.0172 -3.2347

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