GENERAL INFO

Title: 000288979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.90327615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9617 0.0544 -0.2993 1.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7313 -119.4684 -143.6017 -1.7508 5.8259 4.7539

JOB |

Energies

Energy Value Units
SCF Done: -1017.90333555 Eh
Zero-point correction 0.390059 Eh
Thermal correction to Energy 0.411520 Eh
Thermal correction to Enthalpy 0.412465 Eh
Thermal correction to Gibbs Free Energy 0.337581 Eh
Sum of electronic and zero-point Energies -1017.513276 Eh
Sum of electronic and thermal Energies -1017.491815 Eh
Sum of electronic and thermal Enthalpies -1017.490871 Eh
Sum of electronic and thermal Free Energies -1017.565755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9563 0.0968 0.3058 1.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1010 -119.5859 -143.7537 2.9541 5.5674 -4.7686

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