GENERAL INFO

Title: 000278055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177379
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: -1053.76627643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 -2.3619 -0.1547 2.6820

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3265 -128.1201 -144.0858 6.9742 0.9611 1.0105

JOB |

Energies

Energy Value Units
SCF Done: -1053.76626562 Eh
Zero-point correction 0.360849 Eh
Thermal correction to Energy 0.383803 Eh
Thermal correction to Enthalpy 0.384747 Eh
Thermal correction to Gibbs Free Energy 0.309937 Eh
Sum of electronic and zero-point Energies -1053.405417 Eh
Sum of electronic and thermal Energies -1053.382462 Eh
Sum of electronic and thermal Enthalpies -1053.381518 Eh
Sum of electronic and thermal Free Energies -1053.456329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2447 -2.3622 0.2511 2.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5328 -128.0959 -143.9123 -6.8805 1.8648 -1.7350

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