GENERAL INFO

Title: 000138982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 3
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: -668.431060064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0410 0.0396 2.4042 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5787 -80.9502 -84.3643 -9.1434 1.2415 -6.6869

JOB |

Energies

Energy Value Units
SCF Done: -668.431062166 Eh
Zero-point correction 0.214456 Eh
Thermal correction to Energy 0.228346 Eh
Thermal correction to Enthalpy 0.229290 Eh
Thermal correction to Gibbs Free Energy 0.173042 Eh
Sum of electronic and zero-point Energies -668.216606 Eh
Sum of electronic and thermal Energies -668.202716 Eh
Sum of electronic and thermal Enthalpies -668.201772 Eh
Sum of electronic and thermal Free Energies -668.258020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -0.0656 2.4145 2.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6646 -80.4801 -84.9433 -9.2134 0.7766 -6.2772

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