GENERAL INFO

Title: 000265427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.817577419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7787 -0.1758 -1.7499 2.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1126 -94.9265 -112.2262 7.8026 -19.1148 -4.1060

JOB |

Energies

Energy Value Units
SCF Done: -836.817605010 Eh
Zero-point correction 0.239939 Eh
Thermal correction to Energy 0.256896 Eh
Thermal correction to Enthalpy 0.257840 Eh
Thermal correction to Gibbs Free Energy 0.193725 Eh
Sum of electronic and zero-point Energies -836.577666 Eh
Sum of electronic and thermal Energies -836.560709 Eh
Sum of electronic and thermal Enthalpies -836.559765 Eh
Sum of electronic and thermal Free Energies -836.623880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9789 1.4895 -0.3511 2.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6822 -105.2231 -99.3118 19.7098 6.4603 5.0061

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