GENERAL INFO

Title: 000277327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H25NO
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: -639.480242395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3508 1.3587 3.3277 3.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4186 -93.6517 -100.9024 -5.1207 -12.8200 -2.1351

JOB |

Energies

Energy Value Units
SCF Done: -639.480254047 Eh
Zero-point correction 0.356312 Eh
Thermal correction to Energy 0.375796 Eh
Thermal correction to Enthalpy 0.376741 Eh
Thermal correction to Gibbs Free Energy 0.303555 Eh
Sum of electronic and zero-point Energies -639.123942 Eh
Sum of electronic and thermal Energies -639.104458 Eh
Sum of electronic and thermal Enthalpies -639.103513 Eh
Sum of electronic and thermal Free Energies -639.176699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 2.2220 2.8298 3.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5970 -97.0749 -96.9524 9.0892 11.4111 -3.9450

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