GENERAL INFO

Title: 000086228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 I 1 N 2 O 4
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: -1043.99038300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 -3.5056 5.9587 7.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0499 -153.0591 -157.7561 12.6166 -3.9633 2.5321

JOB |

Energies

Energy Value Units
SCF Done: -1043.99038176 Eh
Zero-point correction 0.371131 Eh
Thermal correction to Energy 0.395920 Eh
Thermal correction to Enthalpy 0.396864 Eh
Thermal correction to Gibbs Free Energy 0.312229 Eh
Sum of electronic and zero-point Energies -1043.619251 Eh
Sum of electronic and thermal Energies -1043.594462 Eh
Sum of electronic and thermal Enthalpies -1043.593517 Eh
Sum of electronic and thermal Free Energies -1043.678152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6532 5.9618 -0.4363 7.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0793 -142.0437 -151.6094 -2.9440 -8.1877 3.7134

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