GENERAL INFO

Title: 000248959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO4
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: -1132.41215930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7506 1.0171 1.0886 2.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7782 -142.7988 -141.8019 14.8977 0.1215 5.0882

JOB |

Energies

Energy Value Units
SCF Done: -1132.41213265 Eh
Zero-point correction 0.429804 Eh
Thermal correction to Energy 0.457146 Eh
Thermal correction to Enthalpy 0.458090 Eh
Thermal correction to Gibbs Free Energy 0.368037 Eh
Sum of electronic and zero-point Energies -1131.982329 Eh
Sum of electronic and thermal Energies -1131.954986 Eh
Sum of electronic and thermal Enthalpies -1131.954042 Eh
Sum of electronic and thermal Free Energies -1132.044096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 -1.0887 1.0452 2.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5624 -142.0825 -142.5657 14.7503 0.5930 -5.4910

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