GENERAL INFO

Title: 000297274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO3
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: -1133.44837319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1410 -0.4411 0.3937 2.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6361 -144.0205 -148.9614 6.8785 -0.7635 2.6510

JOB |

Energies

Energy Value Units
SCF Done: -1133.44824307 Eh
Zero-point correction 0.440509 Eh
Thermal correction to Energy 0.465873 Eh
Thermal correction to Enthalpy 0.466818 Eh
Thermal correction to Gibbs Free Energy 0.380020 Eh
Sum of electronic and zero-point Energies -1133.007734 Eh
Sum of electronic and thermal Energies -1132.982370 Eh
Sum of electronic and thermal Enthalpies -1132.981426 Eh
Sum of electronic and thermal Free Energies -1133.068223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2017 -0.0241 -0.2930 2.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3440 -145.6161 -150.0198 -8.2811 -1.8405 -2.5250

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