GENERAL INFO

Title: 000245780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152175
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: -822.069888246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2038 1.0333 1.9820 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0614 -97.4596 -102.2424 3.4695 -5.3569 9.3674

JOB |

Energies

Energy Value Units
SCF Done: -822.069875314 Eh
Zero-point correction 0.275991 Eh
Thermal correction to Energy 0.293098 Eh
Thermal correction to Enthalpy 0.294042 Eh
Thermal correction to Gibbs Free Energy 0.228291 Eh
Sum of electronic and zero-point Energies -821.793885 Eh
Sum of electronic and thermal Energies -821.776778 Eh
Sum of electronic and thermal Enthalpies -821.775833 Eh
Sum of electronic and thermal Free Energies -821.841584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2460 -1.2983 1.7194 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5785 -94.9406 -105.0119 2.6058 5.6153 -8.3867

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