GENERAL INFO

Title: 000212903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO3
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: -864.708860294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1323 -0.3719 -1.4076 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6493 -107.6750 -120.2470 -7.6257 13.1106 -1.1403

JOB |

Energies

Energy Value Units
SCF Done: -864.708737114 Eh
Zero-point correction 0.356533 Eh
Thermal correction to Energy 0.376326 Eh
Thermal correction to Enthalpy 0.377270 Eh
Thermal correction to Gibbs Free Energy 0.306417 Eh
Sum of electronic and zero-point Energies -864.352204 Eh
Sum of electronic and thermal Energies -864.332411 Eh
Sum of electronic and thermal Enthalpies -864.331467 Eh
Sum of electronic and thermal Free Energies -864.402320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3289 -0.1582 1.1027 2.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0121 -107.0570 -123.4306 10.2012 -9.8344 3.6983

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