GENERAL INFO

Title: 000293385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO5
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: -1243.35435299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1619 -5.2707 0.1338 5.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9603 -148.7872 -153.3166 -7.4742 2.3318 2.6776

JOB |

Energies

Energy Value Units
SCF Done: -1243.35422597 Eh
Zero-point correction 0.395952 Eh
Thermal correction to Energy 0.423489 Eh
Thermal correction to Enthalpy 0.424434 Eh
Thermal correction to Gibbs Free Energy 0.331398 Eh
Sum of electronic and zero-point Energies -1242.958274 Eh
Sum of electronic and thermal Energies -1242.930737 Eh
Sum of electronic and thermal Enthalpies -1242.929792 Eh
Sum of electronic and thermal Free Energies -1243.022828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8015 5.1317 0.9201 5.2748

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7491 -146.5807 -153.7225 -4.7700 -2.8313 -1.2095

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