GENERAL INFO

Title: 000257844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO3
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: -1053.72868517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7907 -1.2321 -4.6688 6.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4727 -133.5629 -146.3716 3.1276 -5.0048 -5.2260

JOB |

Energies

Energy Value Units
SCF Done: -1053.72867555 Eh
Zero-point correction 0.360581 Eh
Thermal correction to Energy 0.383852 Eh
Thermal correction to Enthalpy 0.384796 Eh
Thermal correction to Gibbs Free Energy 0.307457 Eh
Sum of electronic and zero-point Energies -1053.368094 Eh
Sum of electronic and thermal Energies -1053.344823 Eh
Sum of electronic and thermal Enthalpies -1053.343879 Eh
Sum of electronic and thermal Free Energies -1053.421219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6742 -4.3607 -2.3241 6.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6247 -142.4776 -138.3150 5.0332 0.5278 -7.8439

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