GENERAL INFO

Title: 000248947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150173
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: -748.078788230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1476 2.0681 1.6864 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7111 -93.4375 -100.1433 -3.6412 -2.7928 -6.7677

JOB |

Energies

Energy Value Units
SCF Done: -748.078770932 Eh
Zero-point correction 0.292394 Eh
Thermal correction to Energy 0.310204 Eh
Thermal correction to Enthalpy 0.311148 Eh
Thermal correction to Gibbs Free Energy 0.246416 Eh
Sum of electronic and zero-point Energies -747.786377 Eh
Sum of electronic and thermal Energies -747.768567 Eh
Sum of electronic and thermal Enthalpies -747.767623 Eh
Sum of electronic and thermal Free Energies -747.832355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2076 -2.0764 1.6335 2.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5997 -94.2233 -99.6921 -4.3408 2.5147 7.0751

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