GENERAL INFO

Title: 000213811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128295
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: -715.559466946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8352 -0.1042 0.7275 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2516 -99.5902 -102.5189 1.2816 5.7743 -3.8482

JOB |

Energies

Energy Value Units
SCF Done: -715.559415290 Eh
Zero-point correction 0.369259 Eh
Thermal correction to Energy 0.388501 Eh
Thermal correction to Enthalpy 0.389445 Eh
Thermal correction to Gibbs Free Energy 0.317980 Eh
Sum of electronic and zero-point Energies -715.190156 Eh
Sum of electronic and thermal Energies -715.170914 Eh
Sum of electronic and thermal Enthalpies -715.169970 Eh
Sum of electronic and thermal Free Energies -715.241436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8751 0.1778 -0.6635 1.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2901 -98.9857 -102.2811 -0.9207 -5.9243 -3.4005

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