GENERAL INFO

Title: 000283471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178502
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: -667.275107808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4062 -5.3053 0.5987 6.3330

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1166 -83.9633 -83.3479 -3.2790 4.4119 1.3998

JOB |

Energies

Energy Value Units
SCF Done: -667.275105716 Eh
Zero-point correction 0.193685 Eh
Thermal correction to Energy 0.207017 Eh
Thermal correction to Enthalpy 0.207961 Eh
Thermal correction to Gibbs Free Energy 0.152825 Eh
Sum of electronic and zero-point Energies -667.081421 Eh
Sum of electronic and thermal Energies -667.068089 Eh
Sum of electronic and thermal Enthalpies -667.067145 Eh
Sum of electronic and thermal Free Energies -667.122281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 5.2990 0.6372 6.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3771 -84.1207 -83.6509 -2.7648 -3.9964 -1.6709

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