GENERAL INFO

Title: 000180314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1095.21281805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5625 -2.9460 -1.1890 3.2263

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5540 -138.4817 -162.7013 1.9986 9.8362 5.3931

JOB |

Energies

Energy Value Units
SCF Done: -1095.21279450 Eh
Zero-point correction 0.423861 Eh
Thermal correction to Energy 0.445993 Eh
Thermal correction to Enthalpy 0.446937 Eh
Thermal correction to Gibbs Free Energy 0.376016 Eh
Sum of electronic and zero-point Energies -1094.788934 Eh
Sum of electronic and thermal Energies -1094.766802 Eh
Sum of electronic and thermal Enthalpies -1094.765857 Eh
Sum of electronic and thermal Free Energies -1094.836778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4451 -3.0303 -1.0127 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5797 -138.1219 -163.4288 1.5608 9.2866 4.4241

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