GENERAL INFO

Title: 000241478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146474
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: -1053.55337304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6090 -1.7647 -0.0389 1.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0408 -136.1038 -130.9796 14.4447 7.5004 -6.2698

JOB |

Energies

Energy Value Units
SCF Done: -1053.55347602 Eh
Zero-point correction 0.350331 Eh
Thermal correction to Energy 0.371108 Eh
Thermal correction to Enthalpy 0.372052 Eh
Thermal correction to Gibbs Free Energy 0.299451 Eh
Sum of electronic and zero-point Energies -1053.203145 Eh
Sum of electronic and thermal Energies -1053.182368 Eh
Sum of electronic and thermal Enthalpies -1053.181424 Eh
Sum of electronic and thermal Free Energies -1053.254025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1890 -0.0152 -1.8580 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0283 -130.5926 -142.6163 -5.4549 11.1165 7.2691

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