GENERAL INFO

Title: 000283427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.412289206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 0.5302 -1.2018 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3576 -90.4618 -87.9410 0.7031 7.3066 3.5188

JOB |

Energies

Energy Value Units
SCF Done: -601.412346268 Eh
Zero-point correction 0.353341 Eh
Thermal correction to Energy 0.370310 Eh
Thermal correction to Enthalpy 0.371254 Eh
Thermal correction to Gibbs Free Energy 0.308844 Eh
Sum of electronic and zero-point Energies -601.059005 Eh
Sum of electronic and thermal Energies -601.042037 Eh
Sum of electronic and thermal Enthalpies -601.041092 Eh
Sum of electronic and thermal Free Energies -601.103502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5218 0.1416 1.1426 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3925 -91.9783 -87.1676 -3.3127 7.6357 -1.0415

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