GENERAL INFO

Title: 000231458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21NO2
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: -750.268430162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3835 0.5591 -0.4898 5.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0450 -97.6867 -101.6918 -3.9387 0.3408 -3.9197

JOB |

Energies

Energy Value Units
SCF Done: -750.268393888 Eh
Zero-point correction 0.321766 Eh
Thermal correction to Energy 0.340732 Eh
Thermal correction to Enthalpy 0.341676 Eh
Thermal correction to Gibbs Free Energy 0.272208 Eh
Sum of electronic and zero-point Energies -749.946628 Eh
Sum of electronic and thermal Energies -749.927662 Eh
Sum of electronic and thermal Enthalpies -749.926718 Eh
Sum of electronic and thermal Free Energies -749.996186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3693 -0.6056 -0.5785 5.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0423 -96.0729 -103.3062 -4.1082 -0.4789 2.3211

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