GENERAL INFO

Title: 000221815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130477
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: -822.095182232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 1.8788 0.2728 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2951 -88.6048 -103.4164 -4.7497 -0.3974 1.1619

JOB |

Energies

Energy Value Units
SCF Done: -822.095189780 Eh
Zero-point correction 0.275091 Eh
Thermal correction to Energy 0.293469 Eh
Thermal correction to Enthalpy 0.294413 Eh
Thermal correction to Gibbs Free Energy 0.227755 Eh
Sum of electronic and zero-point Energies -821.820099 Eh
Sum of electronic and thermal Energies -821.801721 Eh
Sum of electronic and thermal Enthalpies -821.800777 Eh
Sum of electronic and thermal Free Energies -821.867435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9587 1.8497 0.2453 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3584 -88.2061 -103.5591 -4.7400 -0.1972 0.4513

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