GENERAL INFO

Title: 000077673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55668
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: -515.797608839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1258 1.2691 -0.0931 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4447 -60.3015 -73.8413 -9.7183 0.3846 -0.3207

JOB |

Energies

Energy Value Units
SCF Done: -515.797608591 Eh
Zero-point correction 0.164948 Eh
Thermal correction to Energy 0.174709 Eh
Thermal correction to Enthalpy 0.175654 Eh
Thermal correction to Gibbs Free Energy 0.129493 Eh
Sum of electronic and zero-point Energies -515.632660 Eh
Sum of electronic and thermal Energies -515.622899 Eh
Sum of electronic and thermal Enthalpies -515.621955 Eh
Sum of electronic and thermal Free Energies -515.668116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1057 1.3508 0.0026 5.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5276 -60.4845 -73.8470 9.8490 -0.0066 -0.0024

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