GENERAL INFO

Title: 000043300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Br 1 N 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: -685.502930661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 -3.5833 0.5554 4.0121

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1395 -108.9729 -111.1761 -12.5744 2.8346 0.4566

JOB |

Energies

Energy Value Units
SCF Done: -685.502923037 Eh
Zero-point correction 0.263274 Eh
Thermal correction to Energy 0.281221 Eh
Thermal correction to Enthalpy 0.282165 Eh
Thermal correction to Gibbs Free Energy 0.214070 Eh
Sum of electronic and zero-point Energies -685.239649 Eh
Sum of electronic and thermal Energies -685.221702 Eh
Sum of electronic and thermal Enthalpies -685.220758 Eh
Sum of electronic and thermal Free Energies -685.288853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6514 -3.2385 -1.6978 4.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1351 -108.8680 -111.1541 14.2505 8.2980 0.3703

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