GENERAL INFO

Title: 000009651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -939.553295804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9415 -1.3597 1.3411 2.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8738 -122.9107 -122.6743 -2.6507 -2.7462 -5.9398

JOB |

Energies

Energy Value Units
SCF Done: -939.553301283 Eh
Zero-point correction 0.348151 Eh
Thermal correction to Energy 0.366952 Eh
Thermal correction to Enthalpy 0.367896 Eh
Thermal correction to Gibbs Free Energy 0.302384 Eh
Sum of electronic and zero-point Energies -939.205150 Eh
Sum of electronic and thermal Energies -939.186349 Eh
Sum of electronic and thermal Enthalpies -939.185405 Eh
Sum of electronic and thermal Free Energies -939.250917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0025 -1.3853 -1.2190 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9358 -122.5739 -122.6977 2.8753 -2.2993 5.9560

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