GENERAL INFO

Title: 000029741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22242
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: -856.500990686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3711 -2.1920 -0.3931 4.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4956 -91.2757 -110.1685 -4.1604 -10.9872 -1.8537

JOB |

Energies

Energy Value Units
SCF Done: -856.500969480 Eh
Zero-point correction 0.213195 Eh
Thermal correction to Energy 0.229542 Eh
Thermal correction to Enthalpy 0.230487 Eh
Thermal correction to Gibbs Free Energy 0.167174 Eh
Sum of electronic and zero-point Energies -856.287774 Eh
Sum of electronic and thermal Energies -856.271427 Eh
Sum of electronic and thermal Enthalpies -856.270483 Eh
Sum of electronic and thermal Free Energies -856.333796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9011 0.1208 -0.1783 4.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7933 -103.3229 -106.1308 10.6155 5.0331 -10.1663

Report data Creative Commons License
This HTML file Creative Commons License