GENERAL INFO

Title: 000086788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1093.00615886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9477 1.8880 -0.4700 4.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1063 -150.2800 -144.8942 6.0973 -25.0559 -3.2104

JOB |

Energies

Energy Value Units
SCF Done: -1093.00616756 Eh
Zero-point correction 0.387833 Eh
Thermal correction to Energy 0.412997 Eh
Thermal correction to Enthalpy 0.413941 Eh
Thermal correction to Gibbs Free Energy 0.328491 Eh
Sum of electronic and zero-point Energies -1092.618335 Eh
Sum of electronic and thermal Energies -1092.593171 Eh
Sum of electronic and thermal Enthalpies -1092.592227 Eh
Sum of electronic and thermal Free Energies -1092.677676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8966 -0.5628 1.9665 4.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6126 -143.6540 -151.1545 26.3815 -6.3821 -3.7155

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