GENERAL INFO

Title: 000244265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3
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: -748.086702780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9206 -0.7253 -4.2444 4.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8450 -88.7061 -101.4816 4.2332 -3.2156 0.1197

JOB |

Energies

Energy Value Units
SCF Done: -748.086690883 Eh
Zero-point correction 0.293901 Eh
Thermal correction to Energy 0.311577 Eh
Thermal correction to Enthalpy 0.312522 Eh
Thermal correction to Gibbs Free Energy 0.247400 Eh
Sum of electronic and zero-point Energies -747.792790 Eh
Sum of electronic and thermal Energies -747.775113 Eh
Sum of electronic and thermal Enthalpies -747.774169 Eh
Sum of electronic and thermal Free Energies -747.839291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7781 -3.0619 -1.5159 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5733 -95.3354 -92.5267 -5.5815 -6.1874 -2.0247

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