GENERAL INFO

Title: 000245790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152163
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: -895.790998482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1036 -0.2001 2.0256 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5659 -109.2907 -101.8066 2.1195 -6.3285 5.6322

JOB |

Energies

Energy Value Units
SCF Done: -895.790956535 Eh
Zero-point correction 0.244827 Eh
Thermal correction to Energy 0.260713 Eh
Thermal correction to Enthalpy 0.261657 Eh
Thermal correction to Gibbs Free Energy 0.198846 Eh
Sum of electronic and zero-point Energies -895.546130 Eh
Sum of electronic and thermal Energies -895.530244 Eh
Sum of electronic and thermal Enthalpies -895.529299 Eh
Sum of electronic and thermal Free Energies -895.592110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1136 0.4520 1.9693 3.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1283 -104.7594 -106.3330 -0.4374 -6.9585 6.5668

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