GENERAL INFO

Title: 000276981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.107652923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 2.3308 1.0975 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1172 -80.7709 -75.0224 8.6379 5.0183 -0.4496

JOB |

Energies

Energy Value Units
SCF Done: -524.107643035 Eh
Zero-point correction 0.316617 Eh
Thermal correction to Energy 0.333179 Eh
Thermal correction to Enthalpy 0.334123 Eh
Thermal correction to Gibbs Free Energy 0.270598 Eh
Sum of electronic and zero-point Energies -523.791026 Eh
Sum of electronic and thermal Energies -523.774464 Eh
Sum of electronic and thermal Enthalpies -523.773520 Eh
Sum of electronic and thermal Free Energies -523.837045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6927 2.3080 1.1755 2.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7466 -81.0031 -75.2082 8.5569 5.3766 -0.8516

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