GENERAL INFO

Title: 000222993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132205
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: -667.235538055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7512 2.6636 -0.5242 5.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7757 -68.3729 -83.3299 -6.7135 -0.5370 -1.3659

JOB |

Energies

Energy Value Units
SCF Done: -667.235533565 Eh
Zero-point correction 0.193837 Eh
Thermal correction to Energy 0.206088 Eh
Thermal correction to Enthalpy 0.207032 Eh
Thermal correction to Gibbs Free Energy 0.155670 Eh
Sum of electronic and zero-point Energies -667.041697 Eh
Sum of electronic and thermal Energies -667.029445 Eh
Sum of electronic and thermal Enthalpies -667.028501 Eh
Sum of electronic and thermal Free Energies -667.079863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7258 2.7586 -0.0029 5.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2113 -67.9051 -83.3777 -6.3601 0.0011 0.0024

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