GENERAL INFO

Title: 000030578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 35 Br 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.655473416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8426 3.0030 -1.0347 4.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2910 -174.1688 -153.6911 7.9510 -1.2488 3.8583

JOB |

Energies

Energy Value Units
SCF Done: -946.655172954 Eh
Zero-point correction 0.518811 Eh
Thermal correction to Energy 0.544253 Eh
Thermal correction to Enthalpy 0.545198 Eh
Thermal correction to Gibbs Free Energy 0.460054 Eh
Sum of electronic and zero-point Energies -946.136362 Eh
Sum of electronic and thermal Energies -946.110920 Eh
Sum of electronic and thermal Enthalpies -946.109975 Eh
Sum of electronic and thermal Free Energies -946.195119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2157 -2.5838 -1.0733 4.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7937 -168.7985 -153.8929 7.4199 1.5589 -3.5301

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