GENERAL INFO

Title: 000271836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19NO3
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: -1090.65083735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8212 1.0819 -5.7160 5.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5648 -136.2026 -150.0572 -0.0042 4.2704 6.2185

JOB |

Energies

Energy Value Units
SCF Done: -1090.65079913 Eh
Zero-point correction 0.346810 Eh
Thermal correction to Energy 0.368983 Eh
Thermal correction to Enthalpy 0.369927 Eh
Thermal correction to Gibbs Free Energy 0.291175 Eh
Sum of electronic and zero-point Energies -1090.303989 Eh
Sum of electronic and thermal Energies -1090.281816 Eh
Sum of electronic and thermal Enthalpies -1090.280872 Eh
Sum of electronic and thermal Free Energies -1090.359625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2335 -0.6125 -5.8378 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1953 -135.1010 -151.9942 -1.8726 -1.6940 -4.5270

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