GENERAL INFO

Title: 000247204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO4
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: -780.449721038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3342 0.7400 0.0002 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9261 -91.3126 -96.4872 -6.9618 -0.0015 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -780.449711053 Eh
Zero-point correction 0.202768 Eh
Thermal correction to Energy 0.218061 Eh
Thermal correction to Enthalpy 0.219005 Eh
Thermal correction to Gibbs Free Energy 0.158609 Eh
Sum of electronic and zero-point Energies -780.246943 Eh
Sum of electronic and thermal Energies -780.231650 Eh
Sum of electronic and thermal Enthalpies -780.230706 Eh
Sum of electronic and thermal Free Energies -780.291102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3204 0.7822 -0.0001 2.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5093 -91.4907 -96.4870 -6.5287 -0.0007 -0.0008

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