GENERAL INFO

Title: 000117255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 O 3
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: -592.356925809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2445 -1.2109 1.0040 3.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8435 -75.1987 -68.4795 -14.7002 2.9121 -0.9421

JOB |

Energies

Energy Value Units
SCF Done: -592.356878925 Eh
Zero-point correction 0.206062 Eh
Thermal correction to Energy 0.218334 Eh
Thermal correction to Enthalpy 0.219278 Eh
Thermal correction to Gibbs Free Energy 0.165944 Eh
Sum of electronic and zero-point Energies -592.150817 Eh
Sum of electronic and thermal Energies -592.138545 Eh
Sum of electronic and thermal Enthalpies -592.137601 Eh
Sum of electronic and thermal Free Energies -592.190935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2184 1.3398 0.9212 3.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5922 -75.5234 -68.7591 -15.0701 -1.9732 1.2960

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