GENERAL INFO

Title: 000029874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21158
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: -873.746656757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3679 -1.1212 -0.0512 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2145 -100.1197 -107.3375 3.3938 0.5454 0.5401

JOB |

Energies

Energy Value Units
SCF Done: -873.746670956 Eh
Zero-point correction 0.223124 Eh
Thermal correction to Energy 0.241400 Eh
Thermal correction to Enthalpy 0.242344 Eh
Thermal correction to Gibbs Free Energy 0.172320 Eh
Sum of electronic and zero-point Energies -873.523547 Eh
Sum of electronic and thermal Energies -873.505271 Eh
Sum of electronic and thermal Enthalpies -873.504327 Eh
Sum of electronic and thermal Free Energies -873.574351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4029 -1.0112 0.0235 3.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1711 -99.9220 -107.3794 -4.8670 -0.0687 -0.0481

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