GENERAL INFO

Title: 000269077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7IO
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: -585.478803079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7535 4.5953 -0.0001 4.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8989 -97.0833 -105.1019 -4.6920 0.0017 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -585.478821866 Eh
Zero-point correction 0.155998 Eh
Thermal correction to Energy 0.167422 Eh
Thermal correction to Enthalpy 0.168366 Eh
Thermal correction to Gibbs Free Energy 0.116790 Eh
Sum of electronic and zero-point Energies -585.322824 Eh
Sum of electronic and thermal Energies -585.311400 Eh
Sum of electronic and thermal Enthalpies -585.310456 Eh
Sum of electronic and thermal Free Energies -585.362032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1812 3.7510 -0.0001 4.9183

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1096 -90.7439 -105.1041 -2.1394 0.0022 0.0017

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