GENERAL INFO

Title: 000090072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57592
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: -515.741623766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2896 1.5867 -0.0007 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4428 -58.2361 -77.2139 8.3204 -0.0052 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -515.741623649 Eh
Zero-point correction 0.163658 Eh
Thermal correction to Energy 0.172526 Eh
Thermal correction to Enthalpy 0.173470 Eh
Thermal correction to Gibbs Free Energy 0.129665 Eh
Sum of electronic and zero-point Energies -515.577966 Eh
Sum of electronic and thermal Energies -515.569097 Eh
Sum of electronic and thermal Enthalpies -515.568153 Eh
Sum of electronic and thermal Free Energies -515.611959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3003 1.5779 0.0007 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4858 -58.3830 -77.2139 -8.2665 -0.0050 -0.0008

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