GENERAL INFO

Title: 000188852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117492
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: -704.031092825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0790 1.2832 -0.1360 6.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7963 -72.8052 -92.7646 -10.2833 1.4607 -2.7036

JOB |

Energies

Energy Value Units
SCF Done: -704.031080784 Eh
Zero-point correction 0.176352 Eh
Thermal correction to Energy 0.189262 Eh
Thermal correction to Enthalpy 0.190206 Eh
Thermal correction to Gibbs Free Energy 0.137044 Eh
Sum of electronic and zero-point Energies -703.854729 Eh
Sum of electronic and thermal Energies -703.841819 Eh
Sum of electronic and thermal Enthalpies -703.840875 Eh
Sum of electronic and thermal Free Energies -703.894036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0609 1.3690 0.1014 6.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3627 -73.0510 -92.7809 10.3887 1.2287 2.6399

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