GENERAL INFO

Title: 000222434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.202369293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1763 -3.6079 1.5977 3.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2561 -107.7330 -101.1177 -7.6673 5.0061 -0.3735

JOB |

Energies

Energy Value Units
SCF Done: -713.202322054 Eh
Zero-point correction 0.322912 Eh
Thermal correction to Energy 0.341954 Eh
Thermal correction to Enthalpy 0.342898 Eh
Thermal correction to Gibbs Free Energy 0.273995 Eh
Sum of electronic and zero-point Energies -712.879410 Eh
Sum of electronic and thermal Energies -712.860368 Eh
Sum of electronic and thermal Enthalpies -712.859424 Eh
Sum of electronic and thermal Free Energies -712.928327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 3.9453 -0.0468 3.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2514 -106.8742 -102.4052 8.3413 -1.6241 -2.6555

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