GENERAL INFO

Title: 000019335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12913
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: -552.799670023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3384 2.7433 0.2248 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5732 -61.2126 -75.4990 6.5217 0.4547 0.1990

JOB |

Energies

Energy Value Units
SCF Done: -552.799677329 Eh
Zero-point correction 0.160435 Eh
Thermal correction to Energy 0.171591 Eh
Thermal correction to Enthalpy 0.172535 Eh
Thermal correction to Gibbs Free Energy 0.122413 Eh
Sum of electronic and zero-point Energies -552.639242 Eh
Sum of electronic and thermal Energies -552.628087 Eh
Sum of electronic and thermal Enthalpies -552.627143 Eh
Sum of electronic and thermal Free Energies -552.677264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3029 -2.7949 0.0133 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2424 -61.7109 -75.4762 -6.3855 0.0368 -0.0058

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