GENERAL INFO

Title: 000283059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO
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: -1020.04144063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8747 -1.3418 -2.1766 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9147 -133.2676 -148.5078 -9.6566 -0.8014 -2.6114

JOB |

Energies

Energy Value Units
SCF Done: -1020.04142205 Eh
Zero-point correction 0.420943 Eh
Thermal correction to Energy 0.442112 Eh
Thermal correction to Enthalpy 0.443057 Eh
Thermal correction to Gibbs Free Energy 0.370603 Eh
Sum of electronic and zero-point Energies -1019.620479 Eh
Sum of electronic and thermal Energies -1019.599310 Eh
Sum of electronic and thermal Enthalpies -1019.598365 Eh
Sum of electronic and thermal Free Energies -1019.670819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9849 1.6060 1.7579 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0002 -134.1788 -147.9913 10.0611 -0.4952 -3.3398

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