GENERAL INFO

Title: 000017623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11585
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: -667.287443231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8061 -1.1730 -0.1380 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7670 -70.0335 -83.7041 0.8588 -0.1209 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -667.287436978 Eh
Zero-point correction 0.193509 Eh
Thermal correction to Energy 0.206348 Eh
Thermal correction to Enthalpy 0.207292 Eh
Thermal correction to Gibbs Free Energy 0.153561 Eh
Sum of electronic and zero-point Energies -667.093928 Eh
Sum of electronic and thermal Energies -667.081089 Eh
Sum of electronic and thermal Enthalpies -667.080145 Eh
Sum of electronic and thermal Free Energies -667.133876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8284 -1.1064 0.0222 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9116 -70.2441 -83.7158 -1.0992 0.1045 -0.0225

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