GENERAL INFO

Title: 000297337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187184
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: -675.116728417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3673 -1.5431 1.4910 2.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0628 -97.3241 -93.0117 0.7520 -7.1157 -4.0119

JOB |

Energies

Energy Value Units
SCF Done: -675.116724803 Eh
Zero-point correction 0.315943 Eh
Thermal correction to Energy 0.334016 Eh
Thermal correction to Enthalpy 0.334960 Eh
Thermal correction to Gibbs Free Energy 0.269155 Eh
Sum of electronic and zero-point Energies -674.800782 Eh
Sum of electronic and thermal Energies -674.782709 Eh
Sum of electronic and thermal Enthalpies -674.781765 Eh
Sum of electronic and thermal Free Energies -674.847569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 -1.6137 -1.3892 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1146 -96.6874 -93.2230 -1.4284 -7.3090 4.1038

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