GENERAL INFO

Title: 000079200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.793298116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2259 -3.2469 -0.8478 4.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1130 -75.3068 -72.5309 -4.2193 0.2064 -1.8656

JOB |

Energies

Energy Value Units
SCF Done: -552.793291802 Eh
Zero-point correction 0.159734 Eh
Thermal correction to Energy 0.171422 Eh
Thermal correction to Enthalpy 0.172367 Eh
Thermal correction to Gibbs Free Energy 0.121559 Eh
Sum of electronic and zero-point Energies -552.633558 Eh
Sum of electronic and thermal Energies -552.621869 Eh
Sum of electronic and thermal Enthalpies -552.620925 Eh
Sum of electronic and thermal Free Energies -552.671733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9764 -3.5786 0.0380 4.6547

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0737 -77.7414 -72.0321 -3.5726 0.1039 -0.0026

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