GENERAL INFO

Title: 000243897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H21NO
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: -599.061679180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0042 -2.7209 -0.6066 4.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7130 -83.8910 -86.2967 12.2820 2.8289 -2.1086

JOB |

Energies

Energy Value Units
SCF Done: -599.061674740 Eh
Zero-point correction 0.313929 Eh
Thermal correction to Energy 0.327370 Eh
Thermal correction to Enthalpy 0.328314 Eh
Thermal correction to Gibbs Free Energy 0.273393 Eh
Sum of electronic and zero-point Energies -598.747746 Eh
Sum of electronic and thermal Energies -598.734305 Eh
Sum of electronic and thermal Enthalpies -598.733361 Eh
Sum of electronic and thermal Free Energies -598.788281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0136 2.7232 0.5294 4.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2074 -83.9412 -86.1579 -12.4023 -2.4920 -2.1995

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