GENERAL INFO

Title: 000268990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O4
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: -1300.83214406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2087 -2.2505 3.7536 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8268 -162.2297 -180.4276 8.8083 -1.5918 -4.3169

JOB |

Energies

Energy Value Units
SCF Done: -1300.83209624 Eh
Zero-point correction 0.441433 Eh
Thermal correction to Energy 0.471178 Eh
Thermal correction to Enthalpy 0.472122 Eh
Thermal correction to Gibbs Free Energy 0.374876 Eh
Sum of electronic and zero-point Energies -1300.390663 Eh
Sum of electronic and thermal Energies -1300.360918 Eh
Sum of electronic and thermal Enthalpies -1300.359974 Eh
Sum of electronic and thermal Free Energies -1300.457220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3518 3.6713 -2.3041 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8611 -162.8062 -180.9598 -8.8652 3.3075 4.6404

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