GENERAL INFO

Title: 000275105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.824534536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 -1.1122 -0.3230 1.7372

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3733 -108.2805 -114.3832 5.3866 4.6048 0.6908

JOB |

Energies

Energy Value Units
SCF Done: -895.824563778 Eh
Zero-point correction 0.242281 Eh
Thermal correction to Energy 0.260182 Eh
Thermal correction to Enthalpy 0.261127 Eh
Thermal correction to Gibbs Free Energy 0.194642 Eh
Sum of electronic and zero-point Energies -895.582283 Eh
Sum of electronic and thermal Energies -895.564381 Eh
Sum of electronic and thermal Enthalpies -895.563437 Eh
Sum of electronic and thermal Free Energies -895.629922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3200 -0.9856 -0.5500 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1357 -108.4902 -114.1398 4.7974 5.4425 1.8033

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