GENERAL INFO

Title: 000053141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 I 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -417.534467261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9713 -1.1711 0.8273 8.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9644 -70.1666 -71.4402 -7.1435 -2.1725 -2.1948

JOB |

Energies

Energy Value Units
SCF Done: -417.534420910 Eh
Zero-point correction 0.238490 Eh
Thermal correction to Energy 0.251878 Eh
Thermal correction to Enthalpy 0.252822 Eh
Thermal correction to Gibbs Free Energy 0.194648 Eh
Sum of electronic and zero-point Energies -417.295931 Eh
Sum of electronic and thermal Energies -417.282543 Eh
Sum of electronic and thermal Enthalpies -417.281599 Eh
Sum of electronic and thermal Free Energies -417.339773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9738 0.4282 -0.8835 12.0140

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1722 -65.0962 -69.9151 13.3749 0.4983 -2.1647

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