GENERAL INFO

Title: 000294819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO3
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: -750.504207378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3035 1.7227 -2.7202 3.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5546 -96.0962 -102.2201 -5.8936 -1.0313 -0.2727

JOB |

Energies

Energy Value Units
SCF Done: -750.504164592 Eh
Zero-point correction 0.336130 Eh
Thermal correction to Energy 0.355364 Eh
Thermal correction to Enthalpy 0.356308 Eh
Thermal correction to Gibbs Free Energy 0.287515 Eh
Sum of electronic and zero-point Energies -750.168034 Eh
Sum of electronic and thermal Energies -750.148800 Eh
Sum of electronic and thermal Enthalpies -750.147856 Eh
Sum of electronic and thermal Free Energies -750.216650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4826 -2.8477 1.4548 3.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2823 -97.9363 -100.2633 4.7115 3.9125 2.0627

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