GENERAL INFO

Title: 000156996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -994.920636480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1776 4.3680 -0.0662 4.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7263 -136.5901 -123.3494 22.4696 -9.3356 5.2385

JOB |

Energies

Energy Value Units
SCF Done: -994.920777222 Eh
Zero-point correction 0.367137 Eh
Thermal correction to Energy 0.386303 Eh
Thermal correction to Enthalpy 0.387247 Eh
Thermal correction to Gibbs Free Energy 0.318721 Eh
Sum of electronic and zero-point Energies -994.553640 Eh
Sum of electronic and thermal Energies -994.534474 Eh
Sum of electronic and thermal Enthalpies -994.533530 Eh
Sum of electronic and thermal Free Energies -994.602056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2558 -4.3437 0.4231 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6076 -138.6949 -122.5379 23.8348 6.8162 -3.9078

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