GENERAL INFO

Title: 000245677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152268
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: -714.424808928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5127 0.0122 -3.6000 3.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9562 -98.5505 -112.0820 0.8066 -4.8414 -3.2885

JOB |

Energies

Energy Value Units
SCF Done: -714.424828731 Eh
Zero-point correction 0.348163 Eh
Thermal correction to Energy 0.367024 Eh
Thermal correction to Enthalpy 0.367968 Eh
Thermal correction to Gibbs Free Energy 0.296586 Eh
Sum of electronic and zero-point Energies -714.076666 Eh
Sum of electronic and thermal Energies -714.057805 Eh
Sum of electronic and thermal Enthalpies -714.056861 Eh
Sum of electronic and thermal Free Energies -714.128243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5918 1.2871 -3.3493 3.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4439 -102.6280 -108.3603 -1.1222 5.3615 7.1570

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