GENERAL INFO

Title: 000276145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO5
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: -1242.04995953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3064 1.7161 2.0223 2.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4580 -160.2524 -148.8804 9.6014 -5.6004 -3.5171

JOB |

Energies

Energy Value Units
SCF Done: -1242.04996410 Eh
Zero-point correction 0.378589 Eh
Thermal correction to Energy 0.401948 Eh
Thermal correction to Enthalpy 0.402892 Eh
Thermal correction to Gibbs Free Energy 0.326820 Eh
Sum of electronic and zero-point Energies -1241.671375 Eh
Sum of electronic and thermal Energies -1241.648016 Eh
Sum of electronic and thermal Enthalpies -1241.647072 Eh
Sum of electronic and thermal Free Energies -1241.723145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 -1.5987 -2.1359 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8768 -159.1599 -148.8614 -10.1175 4.9297 -4.5500

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