GENERAL INFO

Title: 000230142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21BrO3
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: -822.155562427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 -2.0812 -0.9093 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6070 -129.6602 -121.4665 9.2487 5.0550 -3.8796

JOB |

Energies

Energy Value Units
SCF Done: -822.155569952 Eh
Zero-point correction 0.328782 Eh
Thermal correction to Energy 0.349600 Eh
Thermal correction to Enthalpy 0.350544 Eh
Thermal correction to Gibbs Free Energy 0.274664 Eh
Sum of electronic and zero-point Energies -821.826788 Eh
Sum of electronic and thermal Energies -821.805970 Eh
Sum of electronic and thermal Enthalpies -821.805026 Eh
Sum of electronic and thermal Free Energies -821.880906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2409 1.0849 1.0282 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0697 -122.0644 -121.9403 -8.1827 -6.2304 -1.9472

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