GENERAL INFO

Title: 000041451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 4
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: -1207.41255474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3926 -0.7652 1.3750 3.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8734 -171.4301 -152.6890 -32.0884 13.2496 -5.1353

JOB |

Energies

Energy Value Units
SCF Done: -1207.41246788 Eh
Zero-point correction 0.422404 Eh
Thermal correction to Energy 0.447722 Eh
Thermal correction to Enthalpy 0.448666 Eh
Thermal correction to Gibbs Free Energy 0.365824 Eh
Sum of electronic and zero-point Energies -1206.990064 Eh
Sum of electronic and thermal Energies -1206.964746 Eh
Sum of electronic and thermal Enthalpies -1206.963802 Eh
Sum of electronic and thermal Free Energies -1207.046644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3267 -1.1628 1.2523 3.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8500 -170.5479 -155.9526 -33.8448 6.2738 -7.7721

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