GENERAL INFO

Title: 000214705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO2
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: -752.640545921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2472 -0.3817 0.9272 4.3639

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3228 -108.2974 -104.1624 -3.0161 3.4913 0.1169

JOB |

Energies

Energy Value Units
SCF Done: -752.640486685 Eh
Zero-point correction 0.366660 Eh
Thermal correction to Energy 0.385564 Eh
Thermal correction to Enthalpy 0.386508 Eh
Thermal correction to Gibbs Free Energy 0.319394 Eh
Sum of electronic and zero-point Energies -752.273827 Eh
Sum of electronic and thermal Energies -752.254922 Eh
Sum of electronic and thermal Enthalpies -752.253978 Eh
Sum of electronic and thermal Free Energies -752.321093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2711 0.5047 0.7377 4.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1268 -108.6314 -103.7692 -3.8294 -2.3737 -0.4341

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