GENERAL INFO

Title: 000116137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -864.730282384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 -3.5632 -0.8166 3.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7059 -117.0619 -118.4273 -2.1401 8.9637 1.4206

JOB |

Energies

Energy Value Units
SCF Done: -864.730258385 Eh
Zero-point correction 0.354419 Eh
Thermal correction to Energy 0.374960 Eh
Thermal correction to Enthalpy 0.375905 Eh
Thermal correction to Gibbs Free Energy 0.304218 Eh
Sum of electronic and zero-point Energies -864.375839 Eh
Sum of electronic and thermal Energies -864.355298 Eh
Sum of electronic and thermal Enthalpies -864.354354 Eh
Sum of electronic and thermal Free Energies -864.426040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7396 3.5242 -0.6921 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7100 -117.7291 -118.0445 -1.9813 -8.8364 -2.2495

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