GENERAL INFO

Title: 000228012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142688
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: -784.028287856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0708 2.9986 -2.4590 5.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0233 -88.1757 -104.6538 -4.0095 4.7617 -0.3497

JOB |

Energies

Energy Value Units
SCF Done: -784.028259337 Eh
Zero-point correction 0.266692 Eh
Thermal correction to Energy 0.285691 Eh
Thermal correction to Enthalpy 0.286636 Eh
Thermal correction to Gibbs Free Energy 0.215451 Eh
Sum of electronic and zero-point Energies -783.761567 Eh
Sum of electronic and thermal Energies -783.742568 Eh
Sum of electronic and thermal Enthalpies -783.741624 Eh
Sum of electronic and thermal Free Energies -783.812809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2995 3.2485 -1.6043 5.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2393 -90.3444 -103.4979 -5.6879 5.2672 1.6781

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