GENERAL INFO

Title: 000031729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20014
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: -939.590760202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3363 -0.8368 1.7926 3.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8106 -135.0324 -116.8304 5.8459 -3.9894 -1.3446

JOB |

Energies

Energy Value Units
SCF Done: -939.590729274 Eh
Zero-point correction 0.344212 Eh
Thermal correction to Energy 0.365430 Eh
Thermal correction to Enthalpy 0.366374 Eh
Thermal correction to Gibbs Free Energy 0.291052 Eh
Sum of electronic and zero-point Energies -939.246518 Eh
Sum of electronic and thermal Energies -939.225299 Eh
Sum of electronic and thermal Enthalpies -939.224355 Eh
Sum of electronic and thermal Free Energies -939.299677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3378 -0.0790 -1.9753 3.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7362 -132.2960 -119.4865 -3.3231 6.1529 6.6313

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