GENERAL INFO

Title: 000245793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4
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: -822.068598980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3309 0.8889 1.8556 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4057 -100.5933 -100.2354 3.4988 -4.8735 10.0368

JOB |

Energies

Energy Value Units
SCF Done: -822.068535827 Eh
Zero-point correction 0.276661 Eh
Thermal correction to Energy 0.293655 Eh
Thermal correction to Enthalpy 0.294600 Eh
Thermal correction to Gibbs Free Energy 0.228635 Eh
Sum of electronic and zero-point Energies -821.791875 Eh
Sum of electronic and thermal Energies -821.774880 Eh
Sum of electronic and thermal Enthalpies -821.773936 Eh
Sum of electronic and thermal Free Energies -821.839901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3788 -1.1953 -1.5452 4.7948

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8638 -96.4247 -104.5028 -2.1974 5.5546 9.2358

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