GENERAL INFO

Title: 000278127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO
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: -675.136217823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1497 0.9642 -2.1303 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3729 -88.9054 -105.6823 -3.2779 -7.4656 -0.9673

JOB |

Energies

Energy Value Units
SCF Done: -675.136188444 Eh
Zero-point correction 0.321601 Eh
Thermal correction to Energy 0.337525 Eh
Thermal correction to Enthalpy 0.338470 Eh
Thermal correction to Gibbs Free Energy 0.279000 Eh
Sum of electronic and zero-point Energies -674.814588 Eh
Sum of electronic and thermal Energies -674.798663 Eh
Sum of electronic and thermal Enthalpies -674.797719 Eh
Sum of electronic and thermal Free Energies -674.857189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0949 1.1854 -2.0460 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9053 -89.8637 -106.8747 -2.3204 -6.1321 0.9633

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