GENERAL INFO

Title: 000179106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110327
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: -939.649652132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1740 -4.2953 1.5705 6.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2597 -134.8324 -123.7464 -29.8092 -5.1462 -1.0819

JOB |

Energies

Energy Value Units
SCF Done: -939.649609572 Eh
Zero-point correction 0.346337 Eh
Thermal correction to Energy 0.366478 Eh
Thermal correction to Enthalpy 0.367423 Eh
Thermal correction to Gibbs Free Energy 0.294306 Eh
Sum of electronic and zero-point Energies -939.303273 Eh
Sum of electronic and thermal Energies -939.283131 Eh
Sum of electronic and thermal Enthalpies -939.282187 Eh
Sum of electronic and thermal Free Energies -939.355304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3994 2.9610 -3.1239 6.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5729 -131.4879 -125.0063 30.1061 -10.7674 2.5006

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