GENERAL INFO

Title: 000215869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.29609542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 -2.4070 -2.3654 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1639 -157.5709 -145.6088 -7.6292 2.6534 -5.0547

JOB |

Energies

Energy Value Units
SCF Done: -1075.29604537 Eh
Zero-point correction 0.438884 Eh
Thermal correction to Energy 0.460343 Eh
Thermal correction to Enthalpy 0.461287 Eh
Thermal correction to Gibbs Free Energy 0.386087 Eh
Sum of electronic and zero-point Energies -1074.857162 Eh
Sum of electronic and thermal Energies -1074.835703 Eh
Sum of electronic and thermal Enthalpies -1074.834759 Eh
Sum of electronic and thermal Free Energies -1074.909959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1687 -0.3367 -3.3576 3.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2706 -146.1749 -157.9115 -7.3823 4.0277 5.1997

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