GENERAL INFO

Title: 000037003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 2 O 2
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: -1112.41276885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1393 -1.3865 -2.2758 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0123 -142.7317 -161.7255 9.4462 -11.4264 0.6645

JOB |

Energies

Energy Value Units
SCF Done: -1112.41277353 Eh
Zero-point correction 0.433912 Eh
Thermal correction to Energy 0.457580 Eh
Thermal correction to Enthalpy 0.458524 Eh
Thermal correction to Gibbs Free Energy 0.375875 Eh
Sum of electronic and zero-point Energies -1111.978861 Eh
Sum of electronic and thermal Energies -1111.955194 Eh
Sum of electronic and thermal Enthalpies -1111.954250 Eh
Sum of electronic and thermal Free Energies -1112.036898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3037 -1.2578 -2.1887 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8965 -142.8223 -163.1194 9.7236 -10.8036 2.4498

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