GENERAL INFO

Title: 000049674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 3
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: -1132.25697752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6518 -6.1578 0.3758 6.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2278 -156.3584 -156.3003 -6.4448 -2.5234 -3.3166

JOB |

Energies

Energy Value Units
SCF Done: -1132.25696917 Eh
Zero-point correction 0.417633 Eh
Thermal correction to Energy 0.443048 Eh
Thermal correction to Enthalpy 0.443993 Eh
Thermal correction to Gibbs Free Energy 0.360475 Eh
Sum of electronic and zero-point Energies -1131.839336 Eh
Sum of electronic and thermal Energies -1131.813921 Eh
Sum of electronic and thermal Enthalpies -1131.812977 Eh
Sum of electronic and thermal Free Energies -1131.896494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7510 6.1200 -0.2684 6.7152

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1742 -156.0169 -156.7724 -7.0982 4.2046 2.8208

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