GENERAL INFO

Title: 000215821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127197
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: -1017.86788525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4897 -4.2139 -0.9646 4.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5107 -137.9532 -137.7713 14.6956 1.1692 -2.5874

JOB |

Energies

Energy Value Units
SCF Done: -1017.86785794 Eh
Zero-point correction 0.389053 Eh
Thermal correction to Energy 0.409722 Eh
Thermal correction to Enthalpy 0.410666 Eh
Thermal correction to Gibbs Free Energy 0.335549 Eh
Sum of electronic and zero-point Energies -1017.478805 Eh
Sum of electronic and thermal Energies -1017.458136 Eh
Sum of electronic and thermal Enthalpies -1017.457192 Eh
Sum of electronic and thermal Free Energies -1017.532309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1389 -2.6755 0.7717 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0324 -123.3275 -141.3850 -11.9584 -6.0895 -0.5251

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