GENERAL INFO

Title: 000234386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.408966065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4783 3.2682 -1.9121 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3168 -103.2769 -102.6112 8.6818 -2.3315 3.7220

JOB |

Energies

Energy Value Units
SCF Done: -714.408958454 Eh
Zero-point correction 0.347074 Eh
Thermal correction to Energy 0.365864 Eh
Thermal correction to Enthalpy 0.366808 Eh
Thermal correction to Gibbs Free Energy 0.297903 Eh
Sum of electronic and zero-point Energies -714.061884 Eh
Sum of electronic and thermal Energies -714.043095 Eh
Sum of electronic and thermal Enthalpies -714.042151 Eh
Sum of electronic and thermal Free Energies -714.111056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 3.6714 1.7370 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0934 -110.2411 -101.3491 -5.4143 -0.6001 -2.8398

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