GENERAL INFO

Title: 000021336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14403
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: -704.062497554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9301 0.4559 0.4405 4.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3228 -78.7774 -88.4625 -11.3194 0.3738 1.2217

JOB |

Energies

Energy Value Units
SCF Done: -704.062464877 Eh
Zero-point correction 0.178389 Eh
Thermal correction to Energy 0.190648 Eh
Thermal correction to Enthalpy 0.191593 Eh
Thermal correction to Gibbs Free Energy 0.139374 Eh
Sum of electronic and zero-point Energies -703.884076 Eh
Sum of electronic and thermal Energies -703.871816 Eh
Sum of electronic and thermal Enthalpies -703.870872 Eh
Sum of electronic and thermal Free Energies -703.923091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8532 -0.8484 0.6589 4.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4337 -80.2894 -88.2673 -11.4006 -1.9478 -0.2816

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