GENERAL INFO

Title: 000121252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92553
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: -590.865761088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0642 1.3447 -0.0008 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4770 -73.6894 -76.4191 11.3224 0.0093 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -590.865788392 Eh
Zero-point correction 0.165764 Eh
Thermal correction to Energy 0.177986 Eh
Thermal correction to Enthalpy 0.178930 Eh
Thermal correction to Gibbs Free Energy 0.126280 Eh
Sum of electronic and zero-point Energies -590.700024 Eh
Sum of electronic and thermal Energies -590.687802 Eh
Sum of electronic and thermal Enthalpies -590.686858 Eh
Sum of electronic and thermal Free Energies -590.739508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1090 -1.2009 -0.0003 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6905 -74.5565 -76.4196 11.4272 -0.0020 0.0004

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