GENERAL INFO

Title: 000026746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 1 O 2
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: -1094.00963532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2269 3.3472 -0.9205 6.2746

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5570 -145.6458 -138.5179 -9.0517 -1.3035 -0.4979

JOB |

Energies

Energy Value Units
SCF Done: -1094.00960513 Eh
Zero-point correction 0.398456 Eh
Thermal correction to Energy 0.422392 Eh
Thermal correction to Enthalpy 0.423336 Eh
Thermal correction to Gibbs Free Energy 0.342125 Eh
Sum of electronic and zero-point Energies -1093.611149 Eh
Sum of electronic and thermal Energies -1093.587213 Eh
Sum of electronic and thermal Enthalpies -1093.586269 Eh
Sum of electronic and thermal Free Energies -1093.667480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4155 -2.8660 -1.3525 6.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1047 -144.4218 -138.6606 -7.9910 -0.3002 -0.5809

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