GENERAL INFO

Title: 000164597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -873.844087699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8691 -0.9227 0.0320 3.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3074 -106.2025 -116.9242 -8.2948 -0.5708 0.2652

JOB |

Energies

Energy Value Units
SCF Done: -873.844018124 Eh
Zero-point correction 0.226744 Eh
Thermal correction to Energy 0.243045 Eh
Thermal correction to Enthalpy 0.243989 Eh
Thermal correction to Gibbs Free Energy 0.181951 Eh
Sum of electronic and zero-point Energies -873.617274 Eh
Sum of electronic and thermal Energies -873.600974 Eh
Sum of electronic and thermal Enthalpies -873.600029 Eh
Sum of electronic and thermal Free Energies -873.662067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7696 -1.1879 -0.0357 3.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7416 -107.6154 -116.9331 6.2875 -0.2701 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License