GENERAL INFO

Title: 000226123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.358419295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5999 3.1052 -0.0161 4.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7473 -82.3256 -81.4344 1.7073 3.4418 3.6317

JOB |

Energies

Energy Value Units
SCF Done: -668.358398915 Eh
Zero-point correction 0.215280 Eh
Thermal correction to Energy 0.229090 Eh
Thermal correction to Enthalpy 0.230035 Eh
Thermal correction to Gibbs Free Energy 0.173360 Eh
Sum of electronic and zero-point Energies -668.143119 Eh
Sum of electronic and thermal Energies -668.129308 Eh
Sum of electronic and thermal Enthalpies -668.128364 Eh
Sum of electronic and thermal Free Energies -668.185039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7312 2.9134 -0.6719 4.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0119 -83.9016 -79.7792 -0.0992 3.4016 -3.1773

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