GENERAL INFO

Title: 000283560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178367
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: -750.320705791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3993 -2.8564 -0.0091 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9662 -103.2123 -105.8896 8.0060 -0.0450 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -750.320706996 Eh
Zero-point correction 0.323453 Eh
Thermal correction to Energy 0.342479 Eh
Thermal correction to Enthalpy 0.343423 Eh
Thermal correction to Gibbs Free Energy 0.274179 Eh
Sum of electronic and zero-point Energies -749.997254 Eh
Sum of electronic and thermal Energies -749.978228 Eh
Sum of electronic and thermal Enthalpies -749.977284 Eh
Sum of electronic and thermal Free Energies -750.046528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3690 -2.9026 0.0000 5.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7684 -103.5615 -105.8898 8.2708 -0.0016 0.0004

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