GENERAL INFO

Title: 000273446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170558
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: -784.024822186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1379 -0.1003 -1.6053 3.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1832 -100.5301 -105.2311 1.0166 4.0783 2.4786

JOB |

Energies

Energy Value Units
SCF Done: -784.024830635 Eh
Zero-point correction 0.265654 Eh
Thermal correction to Energy 0.284510 Eh
Thermal correction to Enthalpy 0.285455 Eh
Thermal correction to Gibbs Free Energy 0.215663 Eh
Sum of electronic and zero-point Energies -783.759177 Eh
Sum of electronic and thermal Energies -783.740320 Eh
Sum of electronic and thermal Enthalpies -783.739376 Eh
Sum of electronic and thermal Free Energies -783.809168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0915 1.4818 0.8258 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1719 -105.7919 -99.2292 5.0515 -3.9552 1.1900

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