GENERAL INFO

Title: 000295551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO2
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: -1015.47982309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2550 -1.4711 -0.2308 1.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6037 -130.0183 -127.0986 3.2806 1.4064 -5.0429

JOB |

Energies

Energy Value Units
SCF Done: -1015.47976098 Eh
Zero-point correction 0.341945 Eh
Thermal correction to Energy 0.362370 Eh
Thermal correction to Enthalpy 0.363314 Eh
Thermal correction to Gibbs Free Energy 0.292425 Eh
Sum of electronic and zero-point Energies -1015.137816 Eh
Sum of electronic and thermal Energies -1015.117391 Eh
Sum of electronic and thermal Enthalpies -1015.116447 Eh
Sum of electronic and thermal Free Energies -1015.187336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1106 1.5701 0.3028 1.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6851 -132.5255 -125.5020 4.3500 1.4214 3.1966

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