GENERAL INFO

Title: 000200500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135111
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: -744.658967973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1088 2.8879 -0.1070 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8855 -77.1157 -88.2328 -6.5184 0.1623 -3.5963

JOB |

Energies

Energy Value Units
SCF Done: -744.659001996 Eh
Zero-point correction 0.239387 Eh
Thermal correction to Energy 0.256620 Eh
Thermal correction to Enthalpy 0.257564 Eh
Thermal correction to Gibbs Free Energy 0.193658 Eh
Sum of electronic and zero-point Energies -744.419615 Eh
Sum of electronic and thermal Energies -744.402382 Eh
Sum of electronic and thermal Enthalpies -744.401438 Eh
Sum of electronic and thermal Free Energies -744.465344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7205 2.5733 -0.0233 3.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5949 -79.1684 -88.7006 5.2823 1.3805 2.3515

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