GENERAL INFO

Title: 000011140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7434
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: -550.594531789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4690 2.8248 -0.0012 7.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7590 -62.3074 -64.7730 -1.7493 -0.0029 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -550.594535129 Eh
Zero-point correction 0.131502 Eh
Thermal correction to Energy 0.141168 Eh
Thermal correction to Enthalpy 0.142112 Eh
Thermal correction to Gibbs Free Energy 0.095987 Eh
Sum of electronic and zero-point Energies -550.463034 Eh
Sum of electronic and thermal Energies -550.453367 Eh
Sum of electronic and thermal Enthalpies -550.452423 Eh
Sum of electronic and thermal Free Energies -550.498548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4342 2.9033 0.0000 7.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4866 -62.2453 -64.7730 1.8121 -0.0011 0.0001

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