GENERAL INFO

Title: 000067121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -781.577209497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6562 0.5074 -0.0682 5.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4166 -98.4007 -93.1555 10.8378 0.5026 -0.3558

JOB |

Energies

Energy Value Units
SCF Done: -781.577192001 Eh
Zero-point correction 0.224849 Eh
Thermal correction to Energy 0.240751 Eh
Thermal correction to Enthalpy 0.241696 Eh
Thermal correction to Gibbs Free Energy 0.178849 Eh
Sum of electronic and zero-point Energies -781.352343 Eh
Sum of electronic and thermal Energies -781.336441 Eh
Sum of electronic and thermal Enthalpies -781.335496 Eh
Sum of electronic and thermal Free Energies -781.398343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6643 -0.4116 -0.0045 5.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9363 -98.8060 -93.1370 -10.7529 0.0203 0.0385

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