GENERAL INFO

Title: 000296703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO
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: -1018.83234896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4762 1.7875 -2.8068 3.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1660 -144.6534 -143.2974 -5.0879 15.4854 6.6660

JOB |

Energies

Energy Value Units
SCF Done: -1018.83233258 Eh
Zero-point correction 0.393556 Eh
Thermal correction to Energy 0.415543 Eh
Thermal correction to Enthalpy 0.416487 Eh
Thermal correction to Gibbs Free Energy 0.337954 Eh
Sum of electronic and zero-point Energies -1018.438776 Eh
Sum of electronic and thermal Energies -1018.416790 Eh
Sum of electronic and thermal Enthalpies -1018.415845 Eh
Sum of electronic and thermal Free Energies -1018.494379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3489 0.7335 -3.2618 3.3614

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4446 -140.6476 -148.1567 0.0140 15.7165 2.9174

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