GENERAL INFO

Title: 000271615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.666455913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7421 -3.8932 2.3822 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9174 -83.8983 -84.1398 0.7191 5.2499 3.4017

JOB |

Energies

Energy Value Units
SCF Done: -669.666473084 Eh
Zero-point correction 0.240791 Eh
Thermal correction to Energy 0.254277 Eh
Thermal correction to Enthalpy 0.255221 Eh
Thermal correction to Gibbs Free Energy 0.200339 Eh
Sum of electronic and zero-point Energies -669.425682 Eh
Sum of electronic and thermal Energies -669.412196 Eh
Sum of electronic and thermal Enthalpies -669.411252 Eh
Sum of electronic and thermal Free Energies -669.466134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7461 3.8647 -2.4234 5.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9213 -83.9161 -84.2016 -0.5299 -5.2194 3.1973

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