GENERAL INFO

Title: 000278270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO4
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: -1203.83081543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4675 -1.8827 -1.8062 2.6506

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7136 -175.0063 -141.3865 -10.9948 -3.7286 2.3866

JOB |

Energies

Energy Value Units
SCF Done: -1203.83083445 Eh
Zero-point correction 0.357778 Eh
Thermal correction to Energy 0.380860 Eh
Thermal correction to Enthalpy 0.381804 Eh
Thermal correction to Gibbs Free Energy 0.302726 Eh
Sum of electronic and zero-point Energies -1203.473056 Eh
Sum of electronic and thermal Energies -1203.449975 Eh
Sum of electronic and thermal Enthalpies -1203.449030 Eh
Sum of electronic and thermal Free Energies -1203.528109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 0.8889 2.4191 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5822 -173.6624 -144.0018 -2.3789 5.1445 -12.0633

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