GENERAL INFO

Title: 000021601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14218
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: -704.089398973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 -1.1414 -0.8628 2.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7915 -95.3412 -89.5402 -7.0944 -7.7616 -0.8766

JOB |

Energies

Energy Value Units
SCF Done: -704.089406554 Eh
Zero-point correction 0.178103 Eh
Thermal correction to Energy 0.190508 Eh
Thermal correction to Enthalpy 0.191453 Eh
Thermal correction to Gibbs Free Energy 0.138142 Eh
Sum of electronic and zero-point Energies -703.911304 Eh
Sum of electronic and thermal Energies -703.898898 Eh
Sum of electronic and thermal Enthalpies -703.897954 Eh
Sum of electronic and thermal Free Energies -703.951264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9084 1.0894 -1.0377 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9050 -95.4976 -89.9088 -3.5802 8.6857 2.3121

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