GENERAL INFO

Title: 000217421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.137821674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3461 -0.9457 0.2716 2.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5646 -102.8087 -99.3879 -5.3641 6.1863 0.4294

JOB |

Energies

Energy Value Units
SCF Done: -713.137828256 Eh
Zero-point correction 0.324859 Eh
Thermal correction to Energy 0.342116 Eh
Thermal correction to Enthalpy 0.343060 Eh
Thermal correction to Gibbs Free Energy 0.279373 Eh
Sum of electronic and zero-point Energies -712.812970 Eh
Sum of electronic and thermal Energies -712.795713 Eh
Sum of electronic and thermal Enthalpies -712.794769 Eh
Sum of electronic and thermal Free Energies -712.858455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5307 -0.0628 0.2517 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3984 -103.7228 -101.3507 -0.4865 5.9286 3.6530

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