GENERAL INFO

Title: 000246814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151410
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: -639.505653281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8131 -3.6620 0.6936 4.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7822 -101.6344 -92.9828 -5.2379 1.1427 0.6108

JOB |

Energies

Energy Value Units
SCF Done: -639.505652910 Eh
Zero-point correction 0.360171 Eh
Thermal correction to Energy 0.377631 Eh
Thermal correction to Enthalpy 0.378575 Eh
Thermal correction to Gibbs Free Energy 0.312766 Eh
Sum of electronic and zero-point Energies -639.145482 Eh
Sum of electronic and thermal Energies -639.128022 Eh
Sum of electronic and thermal Enthalpies -639.127078 Eh
Sum of electronic and thermal Free Energies -639.192887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8030 3.6776 -0.6350 4.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4714 -101.7830 -92.9588 5.6132 -1.1268 0.4655

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