GENERAL INFO

Title: 000133559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.252280972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3895 0.8320 0.4876 1.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0088 -96.8805 -107.9257 0.6070 -0.6717 -2.5604

JOB |

Energies

Energy Value Units
SCF Done: -750.252248259 Eh
Zero-point correction 0.323779 Eh
Thermal correction to Energy 0.342101 Eh
Thermal correction to Enthalpy 0.343045 Eh
Thermal correction to Gibbs Free Energy 0.275444 Eh
Sum of electronic and zero-point Energies -749.928469 Eh
Sum of electronic and thermal Energies -749.910147 Eh
Sum of electronic and thermal Enthalpies -749.909203 Eh
Sum of electronic and thermal Free Energies -749.976805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3663 0.8065 -0.5873 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1303 -96.5283 -108.4022 -0.4462 -0.5451 1.1084

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