GENERAL INFO

Title: 000223209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO2
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: -751.468727227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7202 0.8510 -0.4957 2.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3358 -93.0279 -109.1427 1.0793 -7.4061 13.1849

JOB |

Energies

Energy Value Units
SCF Done: -751.468683239 Eh
Zero-point correction 0.344758 Eh
Thermal correction to Energy 0.364189 Eh
Thermal correction to Enthalpy 0.365133 Eh
Thermal correction to Gibbs Free Energy 0.296364 Eh
Sum of electronic and zero-point Energies -751.123925 Eh
Sum of electronic and thermal Energies -751.104495 Eh
Sum of electronic and thermal Enthalpies -751.103551 Eh
Sum of electronic and thermal Free Energies -751.172319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6413 -1.1776 -0.0649 2.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3006 -96.5567 -104.2284 -5.9435 3.9944 14.3912

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