GENERAL INFO

Title: 000201455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119539
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: -668.487979072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4450 -3.6826 -0.6147 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7046 -85.0946 -86.2201 -4.8224 -1.3390 -0.2253

JOB |

Energies

Energy Value Units
SCF Done: -668.488007858 Eh
Zero-point correction 0.215841 Eh
Thermal correction to Energy 0.229819 Eh
Thermal correction to Enthalpy 0.230764 Eh
Thermal correction to Gibbs Free Energy 0.175302 Eh
Sum of electronic and zero-point Energies -668.272167 Eh
Sum of electronic and thermal Energies -668.258188 Eh
Sum of electronic and thermal Enthalpies -668.257244 Eh
Sum of electronic and thermal Free Energies -668.312706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4058 -3.7263 0.4074 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5124 -85.1414 -86.1479 5.6338 -1.2655 0.0950

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