GENERAL INFO

Title: 000288901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO
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: -942.693326348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1437 -1.9448 3.4304 3.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5344 -130.4644 -131.3148 -2.8419 0.4673 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -942.693280221 Eh
Zero-point correction 0.384180 Eh
Thermal correction to Energy 0.404344 Eh
Thermal correction to Enthalpy 0.405288 Eh
Thermal correction to Gibbs Free Energy 0.332599 Eh
Sum of electronic and zero-point Energies -942.309100 Eh
Sum of electronic and thermal Energies -942.288936 Eh
Sum of electronic and thermal Enthalpies -942.287992 Eh
Sum of electronic and thermal Free Energies -942.360681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0764 -1.5740 -3.6178 3.9461

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2554 -130.9918 -131.0429 2.4435 1.7964 1.2342

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