GENERAL INFO

Title: 000186274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 O 3
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: -855.470981036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 -3.6020 0.1287 3.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3414 -117.1772 -130.9853 10.4074 4.5309 -3.1768

JOB |

Energies

Energy Value Units
SCF Done: -855.471017549 Eh
Zero-point correction 0.249433 Eh
Thermal correction to Energy 0.265667 Eh
Thermal correction to Enthalpy 0.266611 Eh
Thermal correction to Gibbs Free Energy 0.206167 Eh
Sum of electronic and zero-point Energies -855.221584 Eh
Sum of electronic and thermal Energies -855.205351 Eh
Sum of electronic and thermal Enthalpies -855.204407 Eh
Sum of electronic and thermal Free Energies -855.264851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4076 3.4215 -1.0864 3.6129

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5883 -115.7945 -128.8134 -10.8763 -2.4214 -5.3606

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