GENERAL INFO

Title: 000040503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25613
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: -1053.76368022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8776 -1.1443 -0.5482 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5430 -131.0204 -145.1147 -23.2030 5.4126 -7.2568

JOB |

Energies

Energy Value Units
SCF Done: -1053.76359951 Eh
Zero-point correction 0.362185 Eh
Thermal correction to Energy 0.384924 Eh
Thermal correction to Enthalpy 0.385869 Eh
Thermal correction to Gibbs Free Energy 0.308132 Eh
Sum of electronic and zero-point Energies -1053.401415 Eh
Sum of electronic and thermal Energies -1053.378675 Eh
Sum of electronic and thermal Enthalpies -1053.377731 Eh
Sum of electronic and thermal Free Energies -1053.455468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9276 -0.7001 0.9116 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7273 -135.4938 -146.6068 22.0218 0.8317 3.2271

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