GENERAL INFO

Title: 000241388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O2
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: -1111.20789664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 0.2114 -1.8770 2.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5127 -149.6623 -156.5008 -0.6952 -1.4095 1.5177

JOB |

Energies

Energy Value Units
SCF Done: -1111.20788344 Eh
Zero-point correction 0.409685 Eh
Thermal correction to Energy 0.432628 Eh
Thermal correction to Enthalpy 0.433572 Eh
Thermal correction to Gibbs Free Energy 0.354004 Eh
Sum of electronic and zero-point Energies -1110.798198 Eh
Sum of electronic and thermal Energies -1110.775255 Eh
Sum of electronic and thermal Enthalpies -1110.774311 Eh
Sum of electronic and thermal Free Energies -1110.853879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8500 0.3552 1.8554 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4925 -149.4484 -156.8365 0.9316 1.2258 -0.7453

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