GENERAL INFO

Title: 000101212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80936
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: -667.250345354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6207 -0.3230 -1.5184 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5028 -90.3627 -81.7237 2.7220 8.0940 11.5008

JOB |

Energies

Energy Value Units
SCF Done: -667.250361913 Eh
Zero-point correction 0.191146 Eh
Thermal correction to Energy 0.205111 Eh
Thermal correction to Enthalpy 0.206055 Eh
Thermal correction to Gibbs Free Energy 0.149046 Eh
Sum of electronic and zero-point Energies -667.059216 Eh
Sum of electronic and thermal Energies -667.045251 Eh
Sum of electronic and thermal Enthalpies -667.044307 Eh
Sum of electronic and thermal Free Energies -667.101316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6280 0.6959 -1.3736 3.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7832 -97.9233 -74.0817 -3.7253 7.9331 -2.5875

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