GENERAL INFO

Title: 000231117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140343
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: -1243.24053266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0138 3.1312 0.4257 4.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2826 -144.3761 -154.1423 -5.3979 -4.4676 0.7719

JOB |

Energies

Energy Value Units
SCF Done: -1243.24051828 Eh
Zero-point correction 0.393921 Eh
Thermal correction to Energy 0.422073 Eh
Thermal correction to Enthalpy 0.423017 Eh
Thermal correction to Gibbs Free Energy 0.334156 Eh
Sum of electronic and zero-point Energies -1242.846597 Eh
Sum of electronic and thermal Energies -1242.818446 Eh
Sum of electronic and thermal Enthalpies -1242.817501 Eh
Sum of electronic and thermal Free Energies -1242.906362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8846 -3.2023 0.7006 4.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5509 -146.4000 -153.4198 6.7395 1.3734 -3.1476

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