GENERAL INFO

Title: 000277006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H27NO
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: -602.598861177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5646 -1.4852 0.3074 2.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4308 -89.6486 -88.5793 -0.8525 1.4913 -4.5404

JOB |

Energies

Energy Value Units
SCF Done: -602.598811385 Eh
Zero-point correction 0.372609 Eh
Thermal correction to Energy 0.391842 Eh
Thermal correction to Enthalpy 0.392786 Eh
Thermal correction to Gibbs Free Energy 0.322473 Eh
Sum of electronic and zero-point Energies -602.226202 Eh
Sum of electronic and thermal Energies -602.206969 Eh
Sum of electronic and thermal Enthalpies -602.206025 Eh
Sum of electronic and thermal Free Energies -602.276338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4621 -1.6189 0.4437 2.9799

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9838 -89.9469 -88.7659 -2.1146 2.7804 -4.3018

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