GENERAL INFO

Title: 000060283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 1
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: -753.655610970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6511 0.1797 -0.0696 2.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1746 -106.9190 -111.7537 -7.9098 1.0401 1.1428

JOB |

Energies

Energy Value Units
SCF Done: -753.655630932 Eh
Zero-point correction 0.377798 Eh
Thermal correction to Energy 0.396754 Eh
Thermal correction to Enthalpy 0.397698 Eh
Thermal correction to Gibbs Free Energy 0.330049 Eh
Sum of electronic and zero-point Energies -753.277833 Eh
Sum of electronic and thermal Energies -753.258877 Eh
Sum of electronic and thermal Enthalpies -753.257933 Eh
Sum of electronic and thermal Free Energies -753.325582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6460 -0.2345 0.0940 2.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6650 -106.5370 -111.7426 7.8980 -1.5452 0.9447

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