GENERAL INFO

Title: 000290945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO2
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: -1092.81536628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5261 0.1006 0.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2118 -136.3218 -156.0929 0.0008 0.0043 2.5446

JOB |

Energies

Energy Value Units
SCF Done: -1092.81536035 Eh
Zero-point correction 0.379146 Eh
Thermal correction to Energy 0.400740 Eh
Thermal correction to Enthalpy 0.401684 Eh
Thermal correction to Gibbs Free Energy 0.328984 Eh
Sum of electronic and zero-point Energies -1092.436214 Eh
Sum of electronic and thermal Energies -1092.414621 Eh
Sum of electronic and thermal Enthalpies -1092.413677 Eh
Sum of electronic and thermal Free Energies -1092.486377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5339 -0.0381 0.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2124 -136.1033 -156.4004 0.0000 0.0004 -0.2284

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