GENERAL INFO

Title: 000244864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O4
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: -1223.48160425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 4.5477 -0.0023 4.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1918 -153.7956 -157.6326 0.0165 22.0104 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1223.48154042 Eh
Zero-point correction 0.413829 Eh
Thermal correction to Energy 0.437215 Eh
Thermal correction to Enthalpy 0.438159 Eh
Thermal correction to Gibbs Free Energy 0.358068 Eh
Sum of electronic and zero-point Energies -1223.067712 Eh
Sum of electronic and thermal Energies -1223.044325 Eh
Sum of electronic and thermal Enthalpies -1223.043381 Eh
Sum of electronic and thermal Free Energies -1223.123472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0047 4.5474 -0.0036 4.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8303 -152.6924 -153.9903 0.0141 20.0892 -0.0007

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