GENERAL INFO

Title: 000010255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 4
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: -744.776017222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2468 0.3658 -0.2066 0.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7825 -89.9119 -91.3704 1.0552 0.6082 3.4053

JOB |

Energies

Energy Value Units
SCF Done: -744.776009517 Eh
Zero-point correction 0.241343 Eh
Thermal correction to Energy 0.257378 Eh
Thermal correction to Enthalpy 0.258322 Eh
Thermal correction to Gibbs Free Energy 0.194586 Eh
Sum of electronic and zero-point Energies -744.534666 Eh
Sum of electronic and thermal Energies -744.518631 Eh
Sum of electronic and thermal Enthalpies -744.517687 Eh
Sum of electronic and thermal Free Energies -744.581423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4429 0.0865 0.1833 0.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9877 -84.4692 -90.6594 3.5182 -3.2353 1.0896

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