GENERAL INFO

Title: 000230579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140691
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: -1113.54923665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5750 -1.4562 -1.4227 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3517 -141.9216 -154.5888 -25.2435 -4.8930 1.1956

JOB |

Energies

Energy Value Units
SCF Done: -1113.54917484 Eh
Zero-point correction 0.449531 Eh
Thermal correction to Energy 0.477172 Eh
Thermal correction to Enthalpy 0.478116 Eh
Thermal correction to Gibbs Free Energy 0.389498 Eh
Sum of electronic and zero-point Energies -1113.099644 Eh
Sum of electronic and thermal Energies -1113.072003 Eh
Sum of electronic and thermal Enthalpies -1113.071059 Eh
Sum of electronic and thermal Free Energies -1113.159677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3420 1.6203 -1.4830 2.5740

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1832 -147.5920 -154.7160 -25.2466 4.5692 0.0901

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