GENERAL INFO

Title: 000268676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO3
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: -670.876116547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 1.4357 -1.3608 2.8919

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0688 -98.6333 -86.1353 -1.4798 1.1101 -6.0384

JOB |

Energies

Energy Value Units
SCF Done: -670.876118865 Eh
Zero-point correction 0.259967 Eh
Thermal correction to Energy 0.275182 Eh
Thermal correction to Enthalpy 0.276126 Eh
Thermal correction to Gibbs Free Energy 0.219008 Eh
Sum of electronic and zero-point Energies -670.616152 Eh
Sum of electronic and thermal Energies -670.600937 Eh
Sum of electronic and thermal Enthalpies -670.599992 Eh
Sum of electronic and thermal Free Energies -670.657111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3391 0.9325 -1.4230 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6352 -98.4670 -85.4984 -5.7732 0.9282 -4.9683

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