GENERAL INFO

Title: 000289619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO3
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: -1091.88865154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9562 -0.9471 3.3252 3.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4253 -155.1911 -132.2155 -1.2090 0.3004 -2.6844

JOB |

Energies

Energy Value Units
SCF Done: -1091.88856172 Eh
Zero-point correction 0.372838 Eh
Thermal correction to Energy 0.393357 Eh
Thermal correction to Enthalpy 0.394301 Eh
Thermal correction to Gibbs Free Energy 0.321139 Eh
Sum of electronic and zero-point Energies -1091.515724 Eh
Sum of electronic and thermal Energies -1091.495204 Eh
Sum of electronic and thermal Enthalpies -1091.494260 Eh
Sum of electronic and thermal Free Energies -1091.567422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6977 2.3948 2.0616 3.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8678 -142.9571 -143.2260 -2.3603 3.9432 11.3256

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