GENERAL INFO

Title: 000071002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46601
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: -667.283092324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8695 -2.3063 -0.7063 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5092 -86.5079 -84.0510 0.2081 -1.2493 -2.8501

JOB |

Energies

Energy Value Units
SCF Done: -667.283097921 Eh
Zero-point correction 0.194174 Eh
Thermal correction to Energy 0.207432 Eh
Thermal correction to Enthalpy 0.208376 Eh
Thermal correction to Gibbs Free Energy 0.152684 Eh
Sum of electronic and zero-point Energies -667.088924 Eh
Sum of electronic and thermal Energies -667.075666 Eh
Sum of electronic and thermal Enthalpies -667.074722 Eh
Sum of electronic and thermal Free Energies -667.130414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8389 2.2232 0.9633 2.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7675 -85.8084 -84.8251 -0.3561 1.2733 -3.1750

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