GENERAL INFO

Title: 000276437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177560
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: -874.857842816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4306 2.6041 0.9588 7.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4382 -101.8013 -129.0597 1.7883 11.2619 -5.3479

JOB |

Energies

Energy Value Units
SCF Done: -874.857902076 Eh
Zero-point correction 0.244618 Eh
Thermal correction to Energy 0.263033 Eh
Thermal correction to Enthalpy 0.263977 Eh
Thermal correction to Gibbs Free Energy 0.194273 Eh
Sum of electronic and zero-point Energies -874.613284 Eh
Sum of electronic and thermal Energies -874.594869 Eh
Sum of electronic and thermal Enthalpies -874.593925 Eh
Sum of electronic and thermal Free Energies -874.663630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8584 -0.5647 -0.9121 7.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1363 -130.4193 -101.6366 7.9780 0.2884 -6.7597

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