GENERAL INFO

Title: 000143845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77640
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: -552.828542249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 -0.9496 0.0011 0.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3640 -73.3976 -72.3421 15.0702 -0.1094 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -552.828548247 Eh
Zero-point correction 0.160503 Eh
Thermal correction to Energy 0.171909 Eh
Thermal correction to Enthalpy 0.172853 Eh
Thermal correction to Gibbs Free Energy 0.121398 Eh
Sum of electronic and zero-point Energies -552.668046 Eh
Sum of electronic and thermal Energies -552.656639 Eh
Sum of electronic and thermal Enthalpies -552.655695 Eh
Sum of electronic and thermal Free Energies -552.707151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0779 0.9487 -0.0073 0.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9813 -73.7306 -72.3416 15.0108 -0.0047 -0.0170

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