GENERAL INFO

Title: 000257953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161379
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: -667.133620915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5265 0.7387 -0.0746 7.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4569 -76.9673 -84.0979 6.7311 1.8348 1.3363

JOB |

Energies

Energy Value Units
SCF Done: -667.133585311 Eh
Zero-point correction 0.191035 Eh
Thermal correction to Energy 0.203884 Eh
Thermal correction to Enthalpy 0.204828 Eh
Thermal correction to Gibbs Free Energy 0.150387 Eh
Sum of electronic and zero-point Energies -666.942550 Eh
Sum of electronic and thermal Energies -666.929701 Eh
Sum of electronic and thermal Enthalpies -666.928757 Eh
Sum of electronic and thermal Free Energies -666.983198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5231 -0.7752 -0.0118 7.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6217 -76.6181 -84.3240 6.6513 -0.1176 0.0108

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