GENERAL INFO

Title: 000030576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -868.154490774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9717 3.4064 -0.5222 4.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9780 -161.5448 -140.1028 9.7475 -1.4108 1.5942

JOB |

Energies

Energy Value Units
SCF Done: -868.154353254 Eh
Zero-point correction 0.463402 Eh
Thermal correction to Energy 0.486948 Eh
Thermal correction to Enthalpy 0.487892 Eh
Thermal correction to Gibbs Free Energy 0.406449 Eh
Sum of electronic and zero-point Energies -867.690951 Eh
Sum of electronic and thermal Energies -867.667405 Eh
Sum of electronic and thermal Enthalpies -867.666461 Eh
Sum of electronic and thermal Free Energies -867.747904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4603 2.8669 -0.7097 4.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6147 -154.6286 -140.4185 8.4408 -2.2003 2.2530

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