GENERAL INFO

Title: 000288449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO5
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: -1318.15908141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6013 -1.7866 0.7245 5.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2528 -155.2339 -157.7026 -12.4324 -1.4723 13.6469

JOB |

Energies

Energy Value Units
SCF Done: -1318.15904270 Eh
Zero-point correction 0.386908 Eh
Thermal correction to Energy 0.413431 Eh
Thermal correction to Enthalpy 0.414375 Eh
Thermal correction to Gibbs Free Energy 0.324410 Eh
Sum of electronic and zero-point Energies -1317.772135 Eh
Sum of electronic and thermal Energies -1317.745611 Eh
Sum of electronic and thermal Enthalpies -1317.744667 Eh
Sum of electronic and thermal Free Energies -1317.834633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7422 1.1602 0.8740 5.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4609 -154.3155 -159.6232 14.3702 6.1612 11.8506

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