GENERAL INFO

Title: 000142878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -555.335003027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3923 -0.0213 0.0361 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4967 -90.8358 -97.4134 -8.9971 -1.1245 0.9951

JOB |

Energies

Energy Value Units
SCF Done: -555.335090450 Eh
Zero-point correction 0.260991 Eh
Thermal correction to Energy 0.276217 Eh
Thermal correction to Enthalpy 0.277161 Eh
Thermal correction to Gibbs Free Energy 0.214704 Eh
Sum of electronic and zero-point Energies -555.074100 Eh
Sum of electronic and thermal Energies -555.058874 Eh
Sum of electronic and thermal Enthalpies -555.057930 Eh
Sum of electronic and thermal Free Energies -555.120386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3911 0.0348 0.0582 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1375 -90.0714 -97.5671 -7.8707 0.3394 0.1676

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