GENERAL INFO

Title: 000164950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -742.149216314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6725 4.2097 0.5306 6.3115

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5744 -89.5198 -95.5371 -0.7679 -1.3346 0.8462

JOB |

Energies

Energy Value Units
SCF Done: -742.149190939 Eh
Zero-point correction 0.184544 Eh
Thermal correction to Energy 0.196964 Eh
Thermal correction to Enthalpy 0.197908 Eh
Thermal correction to Gibbs Free Energy 0.146146 Eh
Sum of electronic and zero-point Energies -741.964647 Eh
Sum of electronic and thermal Energies -741.952227 Eh
Sum of electronic and thermal Enthalpies -741.951283 Eh
Sum of electronic and thermal Free Energies -742.003045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1891 3.5934 0.0151 6.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4284 -89.7409 -95.7055 1.0118 -0.0477 0.0756

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