GENERAL INFO

Title: 000017499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11699
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: -667.277539495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5137 -1.8012 -0.6797 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2017 -83.3201 -83.5453 21.7574 8.1302 0.3502

JOB |

Energies

Energy Value Units
SCF Done: -667.277556987 Eh
Zero-point correction 0.192421 Eh
Thermal correction to Energy 0.206505 Eh
Thermal correction to Enthalpy 0.207449 Eh
Thermal correction to Gibbs Free Energy 0.149362 Eh
Sum of electronic and zero-point Energies -667.085136 Eh
Sum of electronic and thermal Energies -667.071052 Eh
Sum of electronic and thermal Enthalpies -667.070108 Eh
Sum of electronic and thermal Free Energies -667.128195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4416 1.9430 0.0089 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9337 -81.6288 -83.7465 -23.8163 0.0503 0.0399

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