GENERAL INFO

Title: 000260229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.54820966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4527 1.5641 2.3463 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6701 -163.6667 -143.4391 2.2555 5.3481 4.5473

JOB |

Energies

Energy Value Units
SCF Done: -1113.54811729 Eh
Zero-point correction 0.450958 Eh
Thermal correction to Energy 0.477479 Eh
Thermal correction to Enthalpy 0.478424 Eh
Thermal correction to Gibbs Free Energy 0.389617 Eh
Sum of electronic and zero-point Energies -1113.097159 Eh
Sum of electronic and thermal Energies -1113.070638 Eh
Sum of electronic and thermal Enthalpies -1113.069694 Eh
Sum of electronic and thermal Free Energies -1113.158500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7691 -2.2745 1.0606 3.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4108 -153.9411 -154.1812 2.3991 -4.2143 -10.3860

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