GENERAL INFO

Title: 000046635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30977
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: -630.352861682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4700 1.4558 0.2962 2.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2999 -87.7745 -76.3899 0.1559 0.3362 -2.8717

JOB |

Energies

Energy Value Units
SCF Done: -630.352876972 Eh
Zero-point correction 0.206173 Eh
Thermal correction to Energy 0.221546 Eh
Thermal correction to Enthalpy 0.222490 Eh
Thermal correction to Gibbs Free Energy 0.162085 Eh
Sum of electronic and zero-point Energies -630.146704 Eh
Sum of electronic and thermal Energies -630.131331 Eh
Sum of electronic and thermal Enthalpies -630.130387 Eh
Sum of electronic and thermal Free Energies -630.190792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4719 1.4838 0.0193 2.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3226 -88.9313 -75.7137 -0.4962 -0.0157 0.0156

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