GENERAL INFO

Title: 000000800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1334
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: -515.752140191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 2.5205 -2.4090 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8530 -56.0125 -77.1908 -0.4809 -11.1132 5.8857

JOB |

Energies

Energy Value Units
SCF Done: -515.752189948 Eh
Zero-point correction 0.163591 Eh
Thermal correction to Energy 0.173594 Eh
Thermal correction to Enthalpy 0.174538 Eh
Thermal correction to Gibbs Free Energy 0.126980 Eh
Sum of electronic and zero-point Energies -515.588599 Eh
Sum of electronic and thermal Energies -515.578596 Eh
Sum of electronic and thermal Enthalpies -515.577652 Eh
Sum of electronic and thermal Free Energies -515.625210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0676 2.5970 -2.3314 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2044 -56.3650 -77.4153 -0.7951 -10.9533 5.7433

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