GENERAL INFO

Title: 000221245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.548942734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3279 -3.3843 -0.7657 3.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8072 -116.5244 -123.6491 5.0517 6.4538 -2.5480

JOB |

Energies

Energy Value Units
SCF Done: -901.549000739 Eh
Zero-point correction 0.343699 Eh
Thermal correction to Energy 0.361533 Eh
Thermal correction to Enthalpy 0.362477 Eh
Thermal correction to Gibbs Free Energy 0.297007 Eh
Sum of electronic and zero-point Energies -901.205301 Eh
Sum of electronic and thermal Energies -901.187468 Eh
Sum of electronic and thermal Enthalpies -901.186523 Eh
Sum of electronic and thermal Free Energies -901.251993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9578 -3.3508 -0.0754 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1771 -119.2704 -123.0003 0.2850 2.3640 -4.4310

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