GENERAL INFO

Title: 000086074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53815
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: -552.864582029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 -1.1192 0.2780 1.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7563 -66.5233 -71.1612 3.9768 -1.5345 3.5403

JOB |

Energies

Energy Value Units
SCF Done: -552.864571311 Eh
Zero-point correction 0.163460 Eh
Thermal correction to Energy 0.173326 Eh
Thermal correction to Enthalpy 0.174270 Eh
Thermal correction to Gibbs Free Energy 0.127382 Eh
Sum of electronic and zero-point Energies -552.701112 Eh
Sum of electronic and thermal Energies -552.691246 Eh
Sum of electronic and thermal Enthalpies -552.690301 Eh
Sum of electronic and thermal Free Energies -552.737189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5731 1.0802 0.3486 1.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8993 -66.0883 -71.7146 3.6872 1.6710 -3.2079

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