GENERAL INFO

Title: 000078244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 1 N 1 O 3 P 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1588.50961553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 -1.9445 3.2465 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6528 -134.3486 -125.5408 14.1699 -13.8459 3.2717

JOB |

Energies

Energy Value Units
SCF Done: -1588.50955356 Eh
Zero-point correction 0.321151 Eh
Thermal correction to Energy 0.344346 Eh
Thermal correction to Enthalpy 0.345291 Eh
Thermal correction to Gibbs Free Energy 0.265672 Eh
Sum of electronic and zero-point Energies -1588.188403 Eh
Sum of electronic and thermal Energies -1588.165207 Eh
Sum of electronic and thermal Enthalpies -1588.164263 Eh
Sum of electronic and thermal Free Energies -1588.243882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0140 2.5578 2.9073 4.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4827 -136.2137 -125.8267 14.8618 10.8707 -2.5579

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