GENERAL INFO

Title: 000224707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO6
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: -1395.76672329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6351 -2.7578 -0.0770 2.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4807 -171.9561 -172.8723 -8.1855 17.2962 11.6376

JOB |

Energies

Energy Value Units
SCF Done: -1395.76675060 Eh
Zero-point correction 0.433048 Eh
Thermal correction to Energy 0.464072 Eh
Thermal correction to Enthalpy 0.465017 Eh
Thermal correction to Gibbs Free Energy 0.364713 Eh
Sum of electronic and zero-point Energies -1395.333702 Eh
Sum of electronic and thermal Energies -1395.302678 Eh
Sum of electronic and thermal Enthalpies -1395.301734 Eh
Sum of electronic and thermal Free Energies -1395.402038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 -2.5066 -1.3150 2.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5487 -160.4778 -181.1064 8.4839 22.1804 -0.0316

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