GENERAL INFO

Title: 000290542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182552
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: -1053.77170936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4090 -0.8122 -3.2322 4.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3016 -138.6879 -139.8327 -5.1382 -8.5742 -6.7097

JOB |

Energies

Energy Value Units
SCF Done: -1053.77179147 Eh
Zero-point correction 0.365532 Eh
Thermal correction to Energy 0.386899 Eh
Thermal correction to Enthalpy 0.387843 Eh
Thermal correction to Gibbs Free Energy 0.314449 Eh
Sum of electronic and zero-point Energies -1053.406259 Eh
Sum of electronic and thermal Energies -1053.384893 Eh
Sum of electronic and thermal Enthalpies -1053.383948 Eh
Sum of electronic and thermal Free Energies -1053.457342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4770 -0.7422 -3.1965 4.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6269 -138.2496 -139.3122 -6.0566 -9.1362 -5.9555

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