GENERAL INFO

Title: 000298556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO2
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: -589.655477824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1520 2.4189 -0.0008 6.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9094 -67.5556 -77.1469 -13.3244 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -589.655469148 Eh
Zero-point correction 0.144462 Eh
Thermal correction to Energy 0.155172 Eh
Thermal correction to Enthalpy 0.156116 Eh
Thermal correction to Gibbs Free Energy 0.107886 Eh
Sum of electronic and zero-point Energies -589.511007 Eh
Sum of electronic and thermal Energies -589.500297 Eh
Sum of electronic and thermal Enthalpies -589.499353 Eh
Sum of electronic and thermal Free Energies -589.547583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9826 2.8124 0.0008 6.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9585 -69.0495 -77.1468 13.9577 0.0031 -0.0007

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