GENERAL INFO

Title: 000095990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -818.402525420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0190 0.4072 0.3735 1.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4397 -98.5623 -98.2971 -12.6682 18.3209 3.4038

JOB |

Energies

Energy Value Units
SCF Done: -818.402571668 Eh
Zero-point correction 0.205552 Eh
Thermal correction to Energy 0.221946 Eh
Thermal correction to Enthalpy 0.222890 Eh
Thermal correction to Gibbs Free Energy 0.159857 Eh
Sum of electronic and zero-point Energies -818.197020 Eh
Sum of electronic and thermal Energies -818.180625 Eh
Sum of electronic and thermal Enthalpies -818.179681 Eh
Sum of electronic and thermal Free Energies -818.242715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0937 0.0384 0.3813 1.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0862 -94.6821 -97.1404 -15.6725 -8.6201 -3.9198

Report data Creative Commons License
This HTML file Creative Commons License