GENERAL INFO

Title: 000059465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 1
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: -1037.27124901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3258 2.4322 2.7561 3.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0790 -135.6417 -153.0770 7.4947 4.2767 -1.8204

JOB |

Energies

Energy Value Units
SCF Done: -1037.27120911 Eh
Zero-point correction 0.430381 Eh
Thermal correction to Energy 0.452939 Eh
Thermal correction to Enthalpy 0.453883 Eh
Thermal correction to Gibbs Free Energy 0.376981 Eh
Sum of electronic and zero-point Energies -1036.840828 Eh
Sum of electronic and thermal Energies -1036.818270 Eh
Sum of electronic and thermal Enthalpies -1036.817326 Eh
Sum of electronic and thermal Free Energies -1036.894228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1309 2.4658 -3.0294 3.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6169 -139.8391 -154.0126 -2.3474 2.5038 2.4174

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