GENERAL INFO

Title: 000197517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -704.117554080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4050 -1.6438 -1.0028 4.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6610 -70.2396 -82.4776 -1.1193 1.3749 11.6770

JOB |

Energies

Energy Value Units
SCF Done: -704.117544041 Eh
Zero-point correction 0.177978 Eh
Thermal correction to Energy 0.190550 Eh
Thermal correction to Enthalpy 0.191494 Eh
Thermal correction to Gibbs Free Energy 0.138979 Eh
Sum of electronic and zero-point Energies -703.939566 Eh
Sum of electronic and thermal Energies -703.926994 Eh
Sum of electronic and thermal Enthalpies -703.926050 Eh
Sum of electronic and thermal Free Energies -703.978565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3555 2.0287 -0.1666 4.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6396 -63.2851 -89.5960 1.0907 -2.3887 -0.8633

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