GENERAL INFO

Title: 000002784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1132.64580158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.6397 1.9038 -3.1898 15.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7401 -135.2528 -132.9542 5.0749 -7.4971 -5.1697

JOB |

Energies

Energy Value Units
SCF Done: -1132.64587528 Eh
Zero-point correction 0.436041 Eh
Thermal correction to Energy 0.459315 Eh
Thermal correction to Enthalpy 0.460259 Eh
Thermal correction to Gibbs Free Energy 0.380507 Eh
Sum of electronic and zero-point Energies -1132.209834 Eh
Sum of electronic and thermal Energies -1132.186560 Eh
Sum of electronic and thermal Enthalpies -1132.185616 Eh
Sum of electronic and thermal Free Energies -1132.265369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6536 -2.1024 3.6411 14.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4707 -135.5396 -131.9306 -7.3513 9.0073 -5.3137

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