GENERAL INFO

Title: 000225907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO4
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: -744.772142899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1894 -3.1117 2.7747 4.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0117 -90.9848 -102.1592 -8.7704 10.4385 7.7917

JOB |

Energies

Energy Value Units
SCF Done: -744.772081042 Eh
Zero-point correction 0.239327 Eh
Thermal correction to Energy 0.255959 Eh
Thermal correction to Enthalpy 0.256903 Eh
Thermal correction to Gibbs Free Energy 0.192201 Eh
Sum of electronic and zero-point Energies -744.532754 Eh
Sum of electronic and thermal Energies -744.516122 Eh
Sum of electronic and thermal Enthalpies -744.515178 Eh
Sum of electronic and thermal Free Energies -744.579880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1534 -3.9035 -1.4698 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2453 -101.1373 -94.3775 9.2836 6.3577 -9.0768

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