GENERAL INFO

Title: 000011820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6910
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: -515.784922796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2183 -0.2958 -0.0008 4.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9066 -55.9984 -73.8202 0.4011 -0.0033 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -515.784884438 Eh
Zero-point correction 0.165466 Eh
Thermal correction to Energy 0.174767 Eh
Thermal correction to Enthalpy 0.175711 Eh
Thermal correction to Gibbs Free Energy 0.131188 Eh
Sum of electronic and zero-point Energies -515.619419 Eh
Sum of electronic and thermal Energies -515.610118 Eh
Sum of electronic and thermal Enthalpies -515.609173 Eh
Sum of electronic and thermal Free Energies -515.653697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1999 0.4926 -0.0008 4.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4975 -56.0731 -73.8197 -0.9453 0.0034 -0.0010

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