GENERAL INFO

Title: 000112499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 Br 1 O 2
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: -750.606648970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 -2.2284 -1.3175 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7688 -119.6965 -128.9134 13.1089 6.8285 2.6406

JOB |

Energies

Energy Value Units
SCF Done: -750.606626285 Eh
Zero-point correction 0.389073 Eh
Thermal correction to Energy 0.412787 Eh
Thermal correction to Enthalpy 0.413731 Eh
Thermal correction to Gibbs Free Energy 0.329407 Eh
Sum of electronic and zero-point Energies -750.217553 Eh
Sum of electronic and thermal Energies -750.193840 Eh
Sum of electronic and thermal Enthalpies -750.192895 Eh
Sum of electronic and thermal Free Energies -750.277219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4773 -1.7220 -1.9394 2.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8957 -120.7660 -126.5676 9.1244 8.7638 5.5415

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