GENERAL INFO

Title: 000296350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186312
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: -602.591472571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4648 0.9213 0.8053 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9671 -89.7849 -90.9527 -5.9257 -10.5280 0.7160

JOB |

Energies

Energy Value Units
SCF Done: -602.591470606 Eh
Zero-point correction 0.373145 Eh
Thermal correction to Energy 0.392420 Eh
Thermal correction to Enthalpy 0.393364 Eh
Thermal correction to Gibbs Free Energy 0.323060 Eh
Sum of electronic and zero-point Energies -602.218326 Eh
Sum of electronic and thermal Energies -602.199051 Eh
Sum of electronic and thermal Enthalpies -602.198107 Eh
Sum of electronic and thermal Free Energies -602.268411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4722 -0.9131 -0.8103 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0541 -89.7060 -90.9552 5.8555 10.5508 0.7996

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