GENERAL INFO

Title: 000268669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164233
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: -669.682438180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7158 -0.0675 -0.7574 2.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8343 -97.9193 -80.9890 -8.0231 -1.5862 3.0311

JOB |

Energies

Energy Value Units
SCF Done: -669.682421691 Eh
Zero-point correction 0.241953 Eh
Thermal correction to Energy 0.254916 Eh
Thermal correction to Enthalpy 0.255861 Eh
Thermal correction to Gibbs Free Energy 0.202637 Eh
Sum of electronic and zero-point Energies -669.440469 Eh
Sum of electronic and thermal Energies -669.427505 Eh
Sum of electronic and thermal Enthalpies -669.426561 Eh
Sum of electronic and thermal Free Energies -669.479784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5668 0.1869 -1.1542 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4199 -99.7247 -81.5855 -6.0860 2.5821 1.2551

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