GENERAL INFO

Title: 000278133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.366585410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3716 -1.1774 1.7038 2.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5572 -95.9727 -111.5834 0.1678 0.6475 2.8488

JOB |

Energies

Energy Value Units
SCF Done: -714.366552436 Eh
Zero-point correction 0.348528 Eh
Thermal correction to Energy 0.366191 Eh
Thermal correction to Enthalpy 0.367135 Eh
Thermal correction to Gibbs Free Energy 0.303323 Eh
Sum of electronic and zero-point Energies -714.018024 Eh
Sum of electronic and thermal Energies -714.000361 Eh
Sum of electronic and thermal Enthalpies -713.999417 Eh
Sum of electronic and thermal Free Energies -714.063230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3649 1.2674 -1.6434 2.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7550 -96.4037 -111.3329 -0.4871 -0.4549 3.4760

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