GENERAL INFO

Title: 000066732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.778099879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8532 0.8141 0.0020 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8354 -62.6235 -77.0932 -9.8642 0.0111 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -515.778099672 Eh
Zero-point correction 0.164608 Eh
Thermal correction to Energy 0.174467 Eh
Thermal correction to Enthalpy 0.175411 Eh
Thermal correction to Gibbs Free Energy 0.130122 Eh
Sum of electronic and zero-point Energies -515.613492 Eh
Sum of electronic and thermal Energies -515.603633 Eh
Sum of electronic and thermal Enthalpies -515.602688 Eh
Sum of electronic and thermal Free Energies -515.647978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8442 0.8343 0.0020 2.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6324 -62.7790 -77.0932 -9.6062 0.0112 -0.0044

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