GENERAL INFO

Title: 000010243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 2
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: -589.728059570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9302 -0.2799 -0.0715 0.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7157 -74.9195 -77.3402 7.2077 -1.6829 -0.5612

JOB |

Energies

Energy Value Units
SCF Done: -589.728098978 Eh
Zero-point correction 0.146668 Eh
Thermal correction to Energy 0.156416 Eh
Thermal correction to Enthalpy 0.157360 Eh
Thermal correction to Gibbs Free Energy 0.110868 Eh
Sum of electronic and zero-point Energies -589.581431 Eh
Sum of electronic and thermal Energies -589.571683 Eh
Sum of electronic and thermal Enthalpies -589.570739 Eh
Sum of electronic and thermal Free Energies -589.617231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 -0.2943 0.0125 0.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4678 -75.1932 -77.4939 -7.0890 -0.0303 -0.0485

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