GENERAL INFO

Title: 000244986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO2
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: -1053.56665969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9242 2.2280 2.1908 3.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9105 -143.9870 -140.4802 -1.4768 1.6694 -3.4967

JOB |

Energies

Energy Value Units
SCF Done: -1053.56663055 Eh
Zero-point correction 0.349086 Eh
Thermal correction to Energy 0.370203 Eh
Thermal correction to Enthalpy 0.371147 Eh
Thermal correction to Gibbs Free Energy 0.298034 Eh
Sum of electronic and zero-point Energies -1053.217545 Eh
Sum of electronic and thermal Energies -1053.196427 Eh
Sum of electronic and thermal Enthalpies -1053.195483 Eh
Sum of electronic and thermal Free Energies -1053.268596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1586 2.2617 1.9223 3.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2170 -144.1909 -140.0840 -2.6286 1.2187 -3.2504

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