GENERAL INFO

Title: 000126234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -630.374938690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4027 3.2856 3.0093 5.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5095 -70.8988 -79.5359 -8.1880 5.3980 1.9549

JOB |

Energies

Energy Value Units
SCF Done: -630.374961438 Eh
Zero-point correction 0.208511 Eh
Thermal correction to Energy 0.222576 Eh
Thermal correction to Enthalpy 0.223520 Eh
Thermal correction to Gibbs Free Energy 0.168295 Eh
Sum of electronic and zero-point Energies -630.166450 Eh
Sum of electronic and thermal Energies -630.152385 Eh
Sum of electronic and thermal Enthalpies -630.151441 Eh
Sum of electronic and thermal Free Energies -630.206666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2457 -3.7898 -2.4934 5.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7933 -71.9117 -80.0225 8.3748 -6.2258 1.1971

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