GENERAL INFO

Title: 000100163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -901.546802243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5218 -0.1126 -0.6388 1.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6213 -117.8410 -123.2912 10.5639 5.5159 3.9713

JOB |

Energies

Energy Value Units
SCF Done: -901.546794714 Eh
Zero-point correction 0.341690 Eh
Thermal correction to Energy 0.360550 Eh
Thermal correction to Enthalpy 0.361494 Eh
Thermal correction to Gibbs Free Energy 0.292915 Eh
Sum of electronic and zero-point Energies -901.205105 Eh
Sum of electronic and thermal Energies -901.186245 Eh
Sum of electronic and thermal Enthalpies -901.185301 Eh
Sum of electronic and thermal Free Energies -901.253879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5273 -0.1234 0.6234 1.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3891 -118.0210 -123.2139 -10.2176 6.0027 -4.0469

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