GENERAL INFO

Title: 000064426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1111.21225928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0005 0.3408 -1.7513 2.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3125 -160.2402 -156.8235 -17.4939 11.3010 1.7934

JOB |

Energies

Energy Value Units
SCF Done: -1111.21220523 Eh
Zero-point correction 0.415580 Eh
Thermal correction to Energy 0.436264 Eh
Thermal correction to Enthalpy 0.437209 Eh
Thermal correction to Gibbs Free Energy 0.365194 Eh
Sum of electronic and zero-point Energies -1110.796625 Eh
Sum of electronic and thermal Energies -1110.775941 Eh
Sum of electronic and thermal Enthalpies -1110.774997 Eh
Sum of electronic and thermal Free Energies -1110.847012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0028 -0.4108 -1.7328 2.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8462 -160.2629 -156.6453 -18.0624 -10.7021 -1.5721

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