GENERAL INFO

Title: 000220791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23IO2
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: -632.127132132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 1.0989 -1.1388 2.8352

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7571 -114.2639 -106.3792 -9.4717 7.2219 -1.7672

JOB |

Energies

Energy Value Units
SCF Done: -632.127011285 Eh
Zero-point correction 0.328589 Eh
Thermal correction to Energy 0.347696 Eh
Thermal correction to Enthalpy 0.348640 Eh
Thermal correction to Gibbs Free Energy 0.274112 Eh
Sum of electronic and zero-point Energies -631.798422 Eh
Sum of electronic and thermal Energies -631.779316 Eh
Sum of electronic and thermal Enthalpies -631.778372 Eh
Sum of electronic and thermal Free Energies -631.852899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3767 -0.1978 1.5337 2.8355

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1129 -112.2546 -108.4456 3.4504 -7.9971 6.4541

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