GENERAL INFO

Title: 000280129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H23NO3
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: -1283.32759431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0143 -1.4287 -0.9075 2.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3391 -152.4148 -171.6549 3.1370 -11.7605 -2.8881

JOB |

Energies

Energy Value Units
SCF Done: -1283.32754753 Eh
Zero-point correction 0.420114 Eh
Thermal correction to Energy 0.447105 Eh
Thermal correction to Enthalpy 0.448049 Eh
Thermal correction to Gibbs Free Energy 0.360133 Eh
Sum of electronic and zero-point Energies -1282.907434 Eh
Sum of electronic and thermal Energies -1282.880442 Eh
Sum of electronic and thermal Enthalpies -1282.879498 Eh
Sum of electronic and thermal Free Energies -1282.967414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 1.3041 -0.9549 2.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9130 -153.2027 -172.5709 2.6193 11.3189 2.5910

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