GENERAL INFO

Title: 000251234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155193
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: -784.027827339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0261 -1.9629 0.9351 2.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2271 -106.9396 -96.0241 -0.3645 2.8857 9.0833

JOB |

Energies

Energy Value Units
SCF Done: -784.027830010 Eh
Zero-point correction 0.266761 Eh
Thermal correction to Energy 0.285622 Eh
Thermal correction to Enthalpy 0.286567 Eh
Thermal correction to Gibbs Free Energy 0.216873 Eh
Sum of electronic and zero-point Energies -783.761069 Eh
Sum of electronic and thermal Energies -783.742208 Eh
Sum of electronic and thermal Enthalpies -783.741263 Eh
Sum of electronic and thermal Free Energies -783.810957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0748 -0.6783 -2.0411 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8722 -92.1647 -111.9606 -1.0219 0.6776 -4.7595

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