GENERAL INFO

Title: 000292337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IO2
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: -509.602844713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4793 -0.3037 0.6330 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4485 -83.2668 -88.8042 -3.1010 3.1561 2.2937

JOB |

Energies

Energy Value Units
SCF Done: -509.602868514 Eh
Zero-point correction 0.155949 Eh
Thermal correction to Energy 0.168509 Eh
Thermal correction to Enthalpy 0.169453 Eh
Thermal correction to Gibbs Free Energy 0.113878 Eh
Sum of electronic and zero-point Energies -509.446919 Eh
Sum of electronic and thermal Energies -509.434360 Eh
Sum of electronic and thermal Enthalpies -509.433416 Eh
Sum of electronic and thermal Free Energies -509.488991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2395 -2.1548 0.6785 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7246 -80.3803 -88.5041 8.2996 -1.4475 3.7246

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