GENERAL INFO

Title: 000296033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO4
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: -785.223584625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4095 -1.3357 0.3841 1.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0592 -89.0271 -103.2894 2.6377 7.8937 -0.4388

JOB |

Energies

Energy Value Units
SCF Done: -785.223428363 Eh
Zero-point correction 0.292683 Eh
Thermal correction to Energy 0.310479 Eh
Thermal correction to Enthalpy 0.311423 Eh
Thermal correction to Gibbs Free Energy 0.242759 Eh
Sum of electronic and zero-point Energies -784.930745 Eh
Sum of electronic and thermal Energies -784.912950 Eh
Sum of electronic and thermal Enthalpies -784.912006 Eh
Sum of electronic and thermal Free Energies -784.980669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3901 1.2187 -0.6802 1.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6955 -90.3730 -102.5872 -4.1378 -6.5745 -3.7324

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