GENERAL INFO

Title: 000288734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17NO4
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: -784.039082676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9656 3.6138 -4.2667 5.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7657 -87.9784 -98.5333 4.9863 3.1262 6.4550

JOB |

Energies

Energy Value Units
SCF Done: -784.038988570 Eh
Zero-point correction 0.270441 Eh
Thermal correction to Energy 0.286980 Eh
Thermal correction to Enthalpy 0.287924 Eh
Thermal correction to Gibbs Free Energy 0.226806 Eh
Sum of electronic and zero-point Energies -783.768548 Eh
Sum of electronic and thermal Energies -783.752008 Eh
Sum of electronic and thermal Enthalpies -783.751064 Eh
Sum of electronic and thermal Free Energies -783.812182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2349 -3.4221 -4.2923 5.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0913 -90.8851 -99.0040 7.1035 -4.8034 -5.9426

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