GENERAL INFO

Title: 000207146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -875.027364478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9329 -5.1149 -3.0921 7.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7062 -115.9435 -103.9439 4.7734 6.3080 2.2345

JOB |

Energies

Energy Value Units
SCF Done: -875.027386596 Eh
Zero-point correction 0.249849 Eh
Thermal correction to Energy 0.266103 Eh
Thermal correction to Enthalpy 0.267048 Eh
Thermal correction to Gibbs Free Energy 0.203452 Eh
Sum of electronic and zero-point Energies -874.777537 Eh
Sum of electronic and thermal Energies -874.761283 Eh
Sum of electronic and thermal Enthalpies -874.760339 Eh
Sum of electronic and thermal Free Energies -874.823935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3226 5.4172 1.7763 7.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2140 -115.0598 -105.7547 -4.4885 -3.9469 3.9737

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