GENERAL INFO

Title: 000289651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183266
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: -1300.76758766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9772 -3.8286 1.7867 4.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1763 -178.3851 -182.7756 12.0898 -16.5141 7.0560

JOB |

Energies

Energy Value Units
SCF Done: -1300.76748761 Eh
Zero-point correction 0.447040 Eh
Thermal correction to Energy 0.473459 Eh
Thermal correction to Enthalpy 0.474403 Eh
Thermal correction to Gibbs Free Energy 0.383201 Eh
Sum of electronic and zero-point Energies -1300.320447 Eh
Sum of electronic and thermal Energies -1300.294029 Eh
Sum of electronic and thermal Enthalpies -1300.293085 Eh
Sum of electronic and thermal Free Energies -1300.384287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7264 -0.5779 -2.1408 4.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2710 -180.7964 -165.0285 10.6284 9.6087 -15.3054

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