GENERAL INFO

Title: 000216198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O5
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: -951.350924837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2950 0.8852 -2.0576 4.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1972 -102.9368 -113.0645 15.3937 -22.7088 1.7996

JOB |

Energies

Energy Value Units
SCF Done: -951.350898811 Eh
Zero-point correction 0.274301 Eh
Thermal correction to Energy 0.293115 Eh
Thermal correction to Enthalpy 0.294059 Eh
Thermal correction to Gibbs Free Energy 0.227158 Eh
Sum of electronic and zero-point Energies -951.076598 Eh
Sum of electronic and thermal Energies -951.057784 Eh
Sum of electronic and thermal Enthalpies -951.056840 Eh
Sum of electronic and thermal Free Energies -951.123741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9126 2.3872 -1.5672 4.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0299 -93.7585 -116.8202 12.9031 -20.6399 -2.3989

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