GENERAL INFO

Title: 000075559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -948.607806223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 -0.0046 0.0011 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8288 -96.2520 -132.5380 -0.0039 -0.6435 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -948.607804379 Eh
Zero-point correction 0.210444 Eh
Thermal correction to Energy 0.224716 Eh
Thermal correction to Enthalpy 0.225660 Eh
Thermal correction to Gibbs Free Energy 0.166013 Eh
Sum of electronic and zero-point Energies -948.397360 Eh
Sum of electronic and thermal Energies -948.383088 Eh
Sum of electronic and thermal Enthalpies -948.382144 Eh
Sum of electronic and thermal Free Energies -948.441791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0089 0.0046 -0.0010 0.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8214 -96.2518 -132.5429 0.0044 -0.2786 0.0166

Report data Creative Commons License
This HTML file Creative Commons License