GENERAL INFO

Title: 000214784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N2O3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.59982270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.8379 0.4366 -1.6047 17.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8631 -127.7719 -131.3916 -4.2221 6.8941 -2.6006

JOB |

Energies

Energy Value Units
SCF Done: -1110.59982723 Eh
Zero-point correction 0.415940 Eh
Thermal correction to Energy 0.439484 Eh
Thermal correction to Enthalpy 0.440428 Eh
Thermal correction to Gibbs Free Energy 0.362711 Eh
Sum of electronic and zero-point Energies -1110.183888 Eh
Sum of electronic and thermal Energies -1110.160344 Eh
Sum of electronic and thermal Enthalpies -1110.159399 Eh
Sum of electronic and thermal Free Energies -1110.237117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0578 -3.5472 0.0140 16.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9447 -128.2334 -129.3669 -13.1934 0.9637 2.7140

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