GENERAL INFO

Title: 000158129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -823.120763072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7201 0.6376 -0.1044 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0681 -118.5753 -135.0476 4.9280 -8.1414 2.1257

JOB |

Energies

Energy Value Units
SCF Done: -823.120786188 Eh
Zero-point correction 0.333014 Eh
Thermal correction to Energy 0.355232 Eh
Thermal correction to Enthalpy 0.356176 Eh
Thermal correction to Gibbs Free Energy 0.277398 Eh
Sum of electronic and zero-point Energies -822.787772 Eh
Sum of electronic and thermal Energies -822.765555 Eh
Sum of electronic and thermal Enthalpies -822.764610 Eh
Sum of electronic and thermal Free Energies -822.843388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7078 -0.2575 -0.6485 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4604 -127.4513 -124.7146 -3.3550 -9.6998 -6.6600

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