GENERAL INFO

Title: 000226575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O4
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: -874.993688310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6333 4.5906 -2.3205 6.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1485 -97.8489 -112.1538 -7.4748 -5.9633 0.1089

JOB |

Energies

Energy Value Units
SCF Done: -874.993652998 Eh
Zero-point correction 0.246151 Eh
Thermal correction to Energy 0.264246 Eh
Thermal correction to Enthalpy 0.265190 Eh
Thermal correction to Gibbs Free Energy 0.196604 Eh
Sum of electronic and zero-point Energies -874.747502 Eh
Sum of electronic and thermal Energies -874.729407 Eh
Sum of electronic and thermal Enthalpies -874.728463 Eh
Sum of electronic and thermal Free Energies -874.797049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 4.7485 1.9603 6.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8505 -98.2792 -112.1759 7.7210 -6.1845 -1.1108

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