GENERAL INFO

Title: 000030579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20819
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: -946.655913741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6268 2.0930 2.5050 3.6472

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0548 -166.2034 -160.0541 -1.7579 -1.5631 -11.1488

JOB |

Energies

Energy Value Units
SCF Done: -946.655744547 Eh
Zero-point correction 0.518964 Eh
Thermal correction to Energy 0.545278 Eh
Thermal correction to Enthalpy 0.546222 Eh
Thermal correction to Gibbs Free Energy 0.457852 Eh
Sum of electronic and zero-point Energies -946.136781 Eh
Sum of electronic and thermal Energies -946.110467 Eh
Sum of electronic and thermal Enthalpies -946.109522 Eh
Sum of electronic and thermal Free Energies -946.197892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9219 -2.3790 1.9875 3.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5540 -166.5820 -155.5889 -1.9552 1.2688 7.6030

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