GENERAL INFO

Title: 000264807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167111
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: -589.690217920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8387 5.2591 1.2455 6.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2874 -85.0776 -77.9215 1.7052 0.7404 -1.8527

JOB |

Energies

Energy Value Units
SCF Done: -589.690256533 Eh
Zero-point correction 0.143552 Eh
Thermal correction to Energy 0.154994 Eh
Thermal correction to Enthalpy 0.155938 Eh
Thermal correction to Gibbs Free Energy 0.104725 Eh
Sum of electronic and zero-point Energies -589.546705 Eh
Sum of electronic and thermal Energies -589.535262 Eh
Sum of electronic and thermal Enthalpies -589.534318 Eh
Sum of electronic and thermal Free Energies -589.585531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3379 -5.6395 0.0065 6.1049

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7404 -85.5940 -77.4769 -1.1880 -0.0444 0.0194

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