GENERAL INFO

Title: 000277010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174340
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: -602.619608652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 -0.9029 -1.5449 1.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8062 -93.2075 -87.9834 -4.6347 -4.4417 -1.4169

JOB |

Energies

Energy Value Units
SCF Done: -602.619567861 Eh
Zero-point correction 0.371169 Eh
Thermal correction to Energy 0.390299 Eh
Thermal correction to Enthalpy 0.391244 Eh
Thermal correction to Gibbs Free Energy 0.324079 Eh
Sum of electronic and zero-point Energies -602.248399 Eh
Sum of electronic and thermal Energies -602.229269 Eh
Sum of electronic and thermal Enthalpies -602.228324 Eh
Sum of electronic and thermal Free Energies -602.295489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3307 -0.9690 -1.4671 1.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5530 -90.8683 -87.4924 -4.4433 -4.0104 0.2336

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