GENERAL INFO

Title: 000026306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17052
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: -668.452034763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9788 2.9338 0.0889 4.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9430 -70.4934 -86.8177 3.4609 1.6819 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -668.452023750 Eh
Zero-point correction 0.215642 Eh
Thermal correction to Energy 0.230089 Eh
Thermal correction to Enthalpy 0.231033 Eh
Thermal correction to Gibbs Free Energy 0.173651 Eh
Sum of electronic and zero-point Energies -668.236382 Eh
Sum of electronic and thermal Energies -668.221935 Eh
Sum of electronic and thermal Enthalpies -668.220991 Eh
Sum of electronic and thermal Free Energies -668.278373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8063 -3.0968 0.1506 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4807 -70.6191 -86.6289 -2.9210 -2.2740 -0.0128

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