GENERAL INFO

Title: 000218028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2O
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: -1039.61337295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8023 0.3056 -1.7322 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5048 -141.6930 -142.8150 2.8003 -0.3077 -10.9044

JOB |

Energies

Energy Value Units
SCF Done: -1039.61339205 Eh
Zero-point correction 0.472752 Eh
Thermal correction to Energy 0.497343 Eh
Thermal correction to Enthalpy 0.498288 Eh
Thermal correction to Gibbs Free Energy 0.415466 Eh
Sum of electronic and zero-point Energies -1039.140640 Eh
Sum of electronic and thermal Energies -1039.116049 Eh
Sum of electronic and thermal Enthalpies -1039.115104 Eh
Sum of electronic and thermal Free Energies -1039.197926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7978 0.4729 -1.6967 1.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4291 -140.4979 -143.3634 1.3758 1.4099 -10.7168

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