GENERAL INFO

Title: 000228377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H25NO
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: -715.566787742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3157 -1.9792 1.3968 2.4430

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0957 -106.6247 -103.2539 1.0599 -3.8629 6.2796

JOB |

Energies

Energy Value Units
SCF Done: -715.566810117 Eh
Zero-point correction 0.368844 Eh
Thermal correction to Energy 0.388090 Eh
Thermal correction to Enthalpy 0.389034 Eh
Thermal correction to Gibbs Free Energy 0.320392 Eh
Sum of electronic and zero-point Energies -715.197966 Eh
Sum of electronic and thermal Energies -715.178720 Eh
Sum of electronic and thermal Enthalpies -715.177776 Eh
Sum of electronic and thermal Free Energies -715.246419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2286 1.9261 1.4854 2.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3462 -105.7470 -103.5022 1.2279 4.1098 -6.1237

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