GENERAL INFO

Title: 000218351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32N2O
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: -1078.86882456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4638 2.4316 0.6313 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3116 -151.7029 -154.1492 -5.4919 -4.9827 -3.6972

JOB |

Energies

Energy Value Units
SCF Done: -1078.86863178 Eh
Zero-point correction 0.500212 Eh
Thermal correction to Energy 0.525951 Eh
Thermal correction to Enthalpy 0.526895 Eh
Thermal correction to Gibbs Free Energy 0.442565 Eh
Sum of electronic and zero-point Energies -1078.368420 Eh
Sum of electronic and thermal Energies -1078.342680 Eh
Sum of electronic and thermal Enthalpies -1078.341736 Eh
Sum of electronic and thermal Free Energies -1078.426067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6527 -1.8568 0.5901 2.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9163 -156.0900 -154.3887 -0.9370 2.1162 5.8971

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