GENERAL INFO

Title: 000060165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37341
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: -1112.41085228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7213 1.0364 -0.4829 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7208 -132.5143 -159.0948 -4.5053 -0.4049 -1.3942

JOB |

Energies

Energy Value Units
SCF Done: -1112.41093311 Eh
Zero-point correction 0.433967 Eh
Thermal correction to Energy 0.457361 Eh
Thermal correction to Enthalpy 0.458305 Eh
Thermal correction to Gibbs Free Energy 0.380212 Eh
Sum of electronic and zero-point Energies -1111.976967 Eh
Sum of electronic and thermal Energies -1111.953572 Eh
Sum of electronic and thermal Enthalpies -1111.952628 Eh
Sum of electronic and thermal Free Energies -1112.030722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7703 -1.0077 0.4679 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8866 -132.1430 -159.1386 3.0689 0.6832 -0.5830

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