GENERAL INFO

Title: 000148675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -550.711540013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2428 -6.6864 -0.0338 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8949 -59.9670 -67.4899 -4.7967 -0.1440 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -550.711538872 Eh
Zero-point correction 0.132194 Eh
Thermal correction to Energy 0.141412 Eh
Thermal correction to Enthalpy 0.142356 Eh
Thermal correction to Gibbs Free Energy 0.098308 Eh
Sum of electronic and zero-point Energies -550.579345 Eh
Sum of electronic and thermal Energies -550.570127 Eh
Sum of electronic and thermal Enthalpies -550.569183 Eh
Sum of electronic and thermal Free Energies -550.613231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1442 -6.7187 0.0337 7.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8177 -60.4380 -67.4898 4.7962 -0.1520 0.0064

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