GENERAL INFO

Title: 000298424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187576
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: -1075.29816699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4609 -1.2207 -2.0460 5.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2889 -148.0024 -151.8786 -1.8790 1.1988 -8.1856

JOB |

Energies

Energy Value Units
SCF Done: -1075.29810327 Eh
Zero-point correction 0.435209 Eh
Thermal correction to Energy 0.458419 Eh
Thermal correction to Enthalpy 0.459363 Eh
Thermal correction to Gibbs Free Energy 0.380552 Eh
Sum of electronic and zero-point Energies -1074.862894 Eh
Sum of electronic and thermal Energies -1074.839684 Eh
Sum of electronic and thermal Enthalpies -1074.838740 Eh
Sum of electronic and thermal Free Energies -1074.917551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4732 0.4011 -2.3268 5.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5915 -143.0396 -156.5471 -2.4860 -0.6145 4.8346

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