GENERAL INFO

Title: 000281019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21NO4
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: -1243.07149895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 0.3519 -0.0978 1.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8901 -157.0919 -155.5983 -14.2312 3.7923 3.5028

JOB |

Energies

Energy Value Units
SCF Done: -1243.07141129 Eh
Zero-point correction 0.385362 Eh
Thermal correction to Energy 0.408974 Eh
Thermal correction to Enthalpy 0.409918 Eh
Thermal correction to Gibbs Free Energy 0.329620 Eh
Sum of electronic and zero-point Energies -1242.686050 Eh
Sum of electronic and thermal Energies -1242.662437 Eh
Sum of electronic and thermal Enthalpies -1242.661493 Eh
Sum of electronic and thermal Free Energies -1242.741791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6467 0.1878 0.1480 1.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4125 -157.8411 -157.2268 12.9697 6.1379 -4.2200

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