GENERAL INFO

Title: 000110889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 3 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: -1010.95212875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2436 8.9372 0.4637 9.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7999 -154.2316 -127.2235 10.9267 2.9859 -4.6127

JOB |

Energies

Energy Value Units
SCF Done: -1010.95215710 Eh
Zero-point correction 0.354429 Eh
Thermal correction to Energy 0.374712 Eh
Thermal correction to Enthalpy 0.375656 Eh
Thermal correction to Gibbs Free Energy 0.301832 Eh
Sum of electronic and zero-point Energies -1010.597728 Eh
Sum of electronic and thermal Energies -1010.577445 Eh
Sum of electronic and thermal Enthalpies -1010.576501 Eh
Sum of electronic and thermal Free Energies -1010.650325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 8.5471 3.0626 9.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0623 -147.4543 -128.8780 -13.7866 0.3648 -7.7688

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