GENERAL INFO

Title: 000223909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.274520290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0654 1.7605 -0.0020 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2240 -85.2272 -83.8092 26.2206 -0.0118 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -667.274529427 Eh
Zero-point correction 0.193971 Eh
Thermal correction to Energy 0.207458 Eh
Thermal correction to Enthalpy 0.208402 Eh
Thermal correction to Gibbs Free Energy 0.152242 Eh
Sum of electronic and zero-point Energies -667.080559 Eh
Sum of electronic and thermal Energies -667.067071 Eh
Sum of electronic and thermal Enthalpies -667.066127 Eh
Sum of electronic and thermal Free Energies -667.122287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 1.7270 0.0016 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4536 -86.5848 -83.8093 -25.7426 -0.0059 -0.0016

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