GENERAL INFO

Title: 000237150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144739
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: -1015.47403004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3314 -0.6803 0.4643 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1734 -121.7394 -139.0661 -4.2365 7.8956 -10.1744

JOB |

Energies

Energy Value Units
SCF Done: -1015.47404069 Eh
Zero-point correction 0.342530 Eh
Thermal correction to Energy 0.363778 Eh
Thermal correction to Enthalpy 0.364722 Eh
Thermal correction to Gibbs Free Energy 0.289368 Eh
Sum of electronic and zero-point Energies -1015.131510 Eh
Sum of electronic and thermal Energies -1015.110263 Eh
Sum of electronic and thermal Enthalpies -1015.109318 Eh
Sum of electronic and thermal Free Energies -1015.184673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9659 1.8554 -0.5254 4.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7515 -125.0397 -138.7567 6.1700 -10.4518 -7.9426

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