GENERAL INFO

Title: 000029536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 3
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: -1053.75519940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0704 0.2826 3.0355 3.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8554 -140.2841 -144.3433 -5.9401 4.1519 -0.1856

JOB |

Energies

Energy Value Units
SCF Done: -1053.75510691 Eh
Zero-point correction 0.359919 Eh
Thermal correction to Energy 0.383162 Eh
Thermal correction to Enthalpy 0.384106 Eh
Thermal correction to Gibbs Free Energy 0.306642 Eh
Sum of electronic and zero-point Energies -1053.395188 Eh
Sum of electronic and thermal Energies -1053.371945 Eh
Sum of electronic and thermal Enthalpies -1053.371001 Eh
Sum of electronic and thermal Free Energies -1053.448465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1167 0.0771 -3.0459 3.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7760 -141.3927 -142.9102 -0.4272 3.3791 -0.5598

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