GENERAL INFO

Title: 000182767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.289379753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9608 0.6588 1.9647 2.2841

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8063 -81.5737 -86.7749 5.8814 -8.8065 -2.2379

JOB |

Energies

Energy Value Units
SCF Done: -667.289346618 Eh
Zero-point correction 0.194239 Eh
Thermal correction to Energy 0.206874 Eh
Thermal correction to Enthalpy 0.207818 Eh
Thermal correction to Gibbs Free Energy 0.153936 Eh
Sum of electronic and zero-point Energies -667.095107 Eh
Sum of electronic and thermal Energies -667.082472 Eh
Sum of electronic and thermal Enthalpies -667.081528 Eh
Sum of electronic and thermal Free Energies -667.135410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2912 -1.4857 1.1596 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8862 -82.6592 -84.4749 11.6309 -0.5561 1.7689

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