GENERAL INFO

Title: 000203090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -895.862998826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0807 -0.2843 -4.8244 5.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3839 -115.7523 -119.5153 5.6829 -12.6209 1.3745

JOB |

Energies

Energy Value Units
SCF Done: -895.862998150 Eh
Zero-point correction 0.243778 Eh
Thermal correction to Energy 0.260356 Eh
Thermal correction to Enthalpy 0.261300 Eh
Thermal correction to Gibbs Free Energy 0.199168 Eh
Sum of electronic and zero-point Energies -895.619220 Eh
Sum of electronic and thermal Energies -895.602642 Eh
Sum of electronic and thermal Enthalpies -895.601698 Eh
Sum of electronic and thermal Free Energies -895.663831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9438 0.1285 -4.8881 5.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0855 -116.0233 -120.2298 6.5597 -10.1626 1.7597

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