GENERAL INFO

Title: 000170345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 4
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: -782.827813681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4375 0.0116 -3.3991 4.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7540 -79.9182 -91.6333 9.8287 -3.6833 -6.5316

JOB |

Energies

Energy Value Units
SCF Done: -782.827823014 Eh
Zero-point correction 0.246519 Eh
Thermal correction to Energy 0.263655 Eh
Thermal correction to Enthalpy 0.264599 Eh
Thermal correction to Gibbs Free Energy 0.200067 Eh
Sum of electronic and zero-point Energies -782.581304 Eh
Sum of electronic and thermal Energies -782.564168 Eh
Sum of electronic and thermal Enthalpies -782.563224 Eh
Sum of electronic and thermal Free Energies -782.627756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7687 1.8885 2.5030 4.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2754 -87.0276 -93.0069 -12.7233 -2.8086 5.9944

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