GENERAL INFO

Title: 000255992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19BrO
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: -784.874102243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9499 -1.8395 1.1259 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7992 -120.5970 -130.2400 -3.9504 4.3046 -1.6563

JOB |

Energies

Energy Value Units
SCF Done: -784.874039664 Eh
Zero-point correction 0.320285 Eh
Thermal correction to Energy 0.337975 Eh
Thermal correction to Enthalpy 0.338919 Eh
Thermal correction to Gibbs Free Energy 0.272436 Eh
Sum of electronic and zero-point Energies -784.553755 Eh
Sum of electronic and thermal Energies -784.536065 Eh
Sum of electronic and thermal Enthalpies -784.535121 Eh
Sum of electronic and thermal Free Energies -784.601604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7561 1.4996 0.4692 2.3564

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6744 -118.2920 -128.7510 1.1439 -2.3291 2.0510

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