GENERAL INFO

Title: 000272014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171588
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: -836.881778890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5576 1.0248 -2.4207 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2348 -121.8642 -96.7477 4.9225 -7.8715 17.3614

JOB |

Energies

Energy Value Units
SCF Done: -836.881799729 Eh
Zero-point correction 0.236660 Eh
Thermal correction to Energy 0.256108 Eh
Thermal correction to Enthalpy 0.257053 Eh
Thermal correction to Gibbs Free Energy 0.185931 Eh
Sum of electronic and zero-point Energies -836.645140 Eh
Sum of electronic and thermal Energies -836.625691 Eh
Sum of electronic and thermal Enthalpies -836.624747 Eh
Sum of electronic and thermal Free Energies -836.695868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5981 2.0157 -1.6479 3.0549

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6480 -131.3833 -89.3567 7.5351 -4.1237 0.7157

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