GENERAL INFO

Title: 000290610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182500
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: -1090.64309620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4049 1.2662 -2.2585 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4444 -145.1433 -136.8267 6.5642 5.8907 12.8212

JOB |

Energies

Energy Value Units
SCF Done: -1090.64303640 Eh
Zero-point correction 0.347189 Eh
Thermal correction to Energy 0.369322 Eh
Thermal correction to Enthalpy 0.370266 Eh
Thermal correction to Gibbs Free Energy 0.293369 Eh
Sum of electronic and zero-point Energies -1090.295847 Eh
Sum of electronic and thermal Energies -1090.273715 Eh
Sum of electronic and thermal Enthalpies -1090.272771 Eh
Sum of electronic and thermal Free Energies -1090.349668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4404 1.1935 -2.2595 3.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3143 -138.4939 -140.9967 7.1594 3.3625 14.9269

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