GENERAL INFO

Title: 000151224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -590.797604163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1327 0.9118 0.0174 8.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1967 -68.1503 -80.0110 3.4568 0.0029 -0.1145

JOB |

Energies

Energy Value Units
SCF Done: -590.797597815 Eh
Zero-point correction 0.166016 Eh
Thermal correction to Energy 0.177482 Eh
Thermal correction to Enthalpy 0.178426 Eh
Thermal correction to Gibbs Free Energy 0.126914 Eh
Sum of electronic and zero-point Energies -590.631582 Eh
Sum of electronic and thermal Energies -590.620116 Eh
Sum of electronic and thermal Enthalpies -590.619172 Eh
Sum of electronic and thermal Free Energies -590.670684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1404 -0.8395 0.0005 8.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0780 -68.0870 -80.0120 3.0149 -0.0020 0.0023

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