GENERAL INFO

Title: 000216024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO3
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: -1096.55304011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7551 1.3196 -1.7775 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9845 -146.0294 -141.4745 -10.3334 -4.3573 -3.1008

JOB |

Energies

Energy Value Units
SCF Done: -1096.55308143 Eh
Zero-point correction 0.454579 Eh
Thermal correction to Energy 0.481262 Eh
Thermal correction to Enthalpy 0.482206 Eh
Thermal correction to Gibbs Free Energy 0.396958 Eh
Sum of electronic and zero-point Energies -1096.098503 Eh
Sum of electronic and thermal Energies -1096.071820 Eh
Sum of electronic and thermal Enthalpies -1096.070875 Eh
Sum of electronic and thermal Free Energies -1096.156123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5589 -1.8185 -1.6247 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4210 -149.9407 -141.8807 -8.0782 2.9301 4.5215

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