GENERAL INFO

Title: 000080637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50514
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: -856.456369507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1820 0.6868 1.4748 7.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2120 -96.5694 -102.7017 -19.4467 1.6931 5.1309

JOB |

Energies

Energy Value Units
SCF Done: -856.456385622 Eh
Zero-point correction 0.214229 Eh
Thermal correction to Energy 0.229810 Eh
Thermal correction to Enthalpy 0.230754 Eh
Thermal correction to Gibbs Free Energy 0.168992 Eh
Sum of electronic and zero-point Energies -856.242157 Eh
Sum of electronic and thermal Energies -856.226576 Eh
Sum of electronic and thermal Enthalpies -856.225632 Eh
Sum of electronic and thermal Free Energies -856.287394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2529 0.0242 -1.2722 7.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3017 -100.7354 -101.0755 21.1001 -2.9850 -4.8328

Report data Creative Commons License
This HTML file Creative Commons License