GENERAL INFO

Title: 000176540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 1
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: -788.081246606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0797 -0.3304 0.0731 1.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6743 -103.7266 -108.4783 2.9681 0.0459 1.7313

JOB |

Energies

Energy Value Units
SCF Done: -788.081235815 Eh
Zero-point correction 0.317100 Eh
Thermal correction to Energy 0.333479 Eh
Thermal correction to Enthalpy 0.334423 Eh
Thermal correction to Gibbs Free Energy 0.272451 Eh
Sum of electronic and zero-point Energies -787.764135 Eh
Sum of electronic and thermal Energies -787.747757 Eh
Sum of electronic and thermal Enthalpies -787.746813 Eh
Sum of electronic and thermal Free Energies -787.808784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1001 0.2034 -0.1745 1.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4133 -102.7432 -108.9105 -2.2092 0.4703 1.0082

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