GENERAL INFO

Title: 000206096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124323
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: -1053.76583125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8122 4.2443 -1.2446 4.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5925 -142.1727 -143.6315 -10.6552 -0.7995 -3.0106

JOB |

Energies

Energy Value Units
SCF Done: -1053.76583103 Eh
Zero-point correction 0.365428 Eh
Thermal correction to Energy 0.386336 Eh
Thermal correction to Enthalpy 0.387280 Eh
Thermal correction to Gibbs Free Energy 0.314821 Eh
Sum of electronic and zero-point Energies -1053.400403 Eh
Sum of electronic and thermal Energies -1053.379495 Eh
Sum of electronic and thermal Enthalpies -1053.378551 Eh
Sum of electronic and thermal Free Energies -1053.451010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7451 4.1413 1.5872 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2524 -143.9106 -142.8244 10.3515 1.7925 3.6478

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