GENERAL INFO

Title: 000144414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 1
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: -602.596488810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2735 1.4537 -1.2089 2.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1191 -95.0288 -89.0516 7.7832 -5.0024 2.8006

JOB |

Energies

Energy Value Units
SCF Done: -602.596448564 Eh
Zero-point correction 0.372436 Eh
Thermal correction to Energy 0.391429 Eh
Thermal correction to Enthalpy 0.392373 Eh
Thermal correction to Gibbs Free Energy 0.324104 Eh
Sum of electronic and zero-point Energies -602.224013 Eh
Sum of electronic and thermal Energies -602.205020 Eh
Sum of electronic and thermal Enthalpies -602.204075 Eh
Sum of electronic and thermal Free Energies -602.272344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7421 0.5050 0.9839 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2375 -90.6830 -88.2162 -2.7039 -4.0649 -0.2771

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