GENERAL INFO

Title: 000220353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133525
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: -1133.47959107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2514 -1.1551 6.0288 6.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8231 -157.0173 -164.7473 -2.2347 0.1415 -2.3820

JOB |

Energies

Energy Value Units
SCF Done: -1133.47939703 Eh
Zero-point correction 0.438319 Eh
Thermal correction to Energy 0.462676 Eh
Thermal correction to Enthalpy 0.463620 Eh
Thermal correction to Gibbs Free Energy 0.386194 Eh
Sum of electronic and zero-point Energies -1133.041079 Eh
Sum of electronic and thermal Energies -1133.016721 Eh
Sum of electronic and thermal Enthalpies -1133.015777 Eh
Sum of electronic and thermal Free Energies -1133.093203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2107 -2.0066 5.8172 6.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8076 -156.5460 -165.0404 -3.0040 0.0045 -1.0900

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