GENERAL INFO

Title: 000222691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.751296743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7396 -0.5785 -1.3981 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5442 -79.0255 -71.5875 0.8644 10.1765 9.4308

JOB |

Energies

Energy Value Units
SCF Done: -594.751266353 Eh
Zero-point correction 0.247633 Eh
Thermal correction to Energy 0.262648 Eh
Thermal correction to Enthalpy 0.263592 Eh
Thermal correction to Gibbs Free Energy 0.205386 Eh
Sum of electronic and zero-point Energies -594.503634 Eh
Sum of electronic and thermal Energies -594.488618 Eh
Sum of electronic and thermal Enthalpies -594.487674 Eh
Sum of electronic and thermal Free Energies -594.545881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9450 0.3578 1.1857 2.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9212 -78.0935 -74.9252 -0.2138 -10.8291 7.9251

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