GENERAL INFO

Title: 000073166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 1
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: -515.775555796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2520 6.4558 -0.0018 6.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1268 -67.5661 -73.8304 -10.0926 0.0031 0.0078

JOB |

Energies

Energy Value Units
SCF Done: -515.775553170 Eh
Zero-point correction 0.163951 Eh
Thermal correction to Energy 0.173292 Eh
Thermal correction to Enthalpy 0.174237 Eh
Thermal correction to Gibbs Free Energy 0.129376 Eh
Sum of electronic and zero-point Energies -515.611602 Eh
Sum of electronic and thermal Energies -515.602261 Eh
Sum of electronic and thermal Enthalpies -515.601317 Eh
Sum of electronic and thermal Free Energies -515.646177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5461 -6.4377 0.0018 6.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3026 -68.7195 -73.8306 9.2310 -0.0027 0.0076

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