GENERAL INFO

Title: 000283290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO3
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: -1132.29798453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1525 2.1395 -4.0538 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3964 -141.8386 -155.6919 -3.7822 -3.4641 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -1132.29802046 Eh
Zero-point correction 0.422217 Eh
Thermal correction to Energy 0.445811 Eh
Thermal correction to Enthalpy 0.446755 Eh
Thermal correction to Gibbs Free Energy 0.367256 Eh
Sum of electronic and zero-point Energies -1131.875803 Eh
Sum of electronic and thermal Energies -1131.852209 Eh
Sum of electronic and thermal Enthalpies -1131.851265 Eh
Sum of electronic and thermal Free Energies -1131.930764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 -2.4678 3.8656 4.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2797 -139.9746 -155.7480 2.6814 4.1858 2.5174

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