GENERAL INFO

Title: 000016796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -856.508981753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5230 1.7600 -0.9820 3.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2925 -111.2062 -106.3561 -2.1921 1.3530 4.1160

JOB |

Energies

Energy Value Units
SCF Done: -856.508986945 Eh
Zero-point correction 0.213065 Eh
Thermal correction to Energy 0.229947 Eh
Thermal correction to Enthalpy 0.230892 Eh
Thermal correction to Gibbs Free Energy 0.165995 Eh
Sum of electronic and zero-point Energies -856.295922 Eh
Sum of electronic and thermal Energies -856.279040 Eh
Sum of electronic and thermal Enthalpies -856.278095 Eh
Sum of electronic and thermal Free Energies -856.342992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5526 1.9777 0.0349 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8738 -113.2794 -104.0027 -2.8901 0.2357 -0.0338

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