GENERAL INFO

Title: 000171499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.88740325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1739 3.2739 -1.9376 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5896 -140.4288 -138.1769 -16.9306 5.6366 -2.4747

JOB |

Energies

Energy Value Units
SCF Done: -1054.88755272 Eh
Zero-point correction 0.387183 Eh
Thermal correction to Energy 0.407966 Eh
Thermal correction to Enthalpy 0.408910 Eh
Thermal correction to Gibbs Free Energy 0.338784 Eh
Sum of electronic and zero-point Energies -1054.500370 Eh
Sum of electronic and thermal Energies -1054.479587 Eh
Sum of electronic and thermal Enthalpies -1054.478642 Eh
Sum of electronic and thermal Free Energies -1054.548769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1345 -3.4824 1.5877 4.3823

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1646 -140.2676 -138.6123 17.3904 -3.7691 -2.7080

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