GENERAL INFO

Title: 000016543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -629.896401544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2082 -0.2892 -0.0001 0.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2975 -68.5893 -92.4671 2.1979 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -629.896395691 Eh
Zero-point correction 0.182265 Eh
Thermal correction to Energy 0.193241 Eh
Thermal correction to Enthalpy 0.194185 Eh
Thermal correction to Gibbs Free Energy 0.145633 Eh
Sum of electronic and zero-point Energies -629.714131 Eh
Sum of electronic and thermal Energies -629.703155 Eh
Sum of electronic and thermal Enthalpies -629.702211 Eh
Sum of electronic and thermal Free Energies -629.750763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2057 -0.2910 0.0001 0.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2778 -68.5966 -92.4671 -2.2393 0.0002 0.0001

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