GENERAL INFO

Title: 000122414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 Br 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: -169.758534941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9099 -1.4460 -0.3195 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4800 -40.8401 -39.5901 -3.4187 -1.7355 -1.0656

JOB |

Energies

Energy Value Units
SCF Done: -169.758513016 Eh
Zero-point correction 0.097201 Eh
Thermal correction to Energy 0.103794 Eh
Thermal correction to Enthalpy 0.104738 Eh
Thermal correction to Gibbs Free Energy 0.065439 Eh
Sum of electronic and zero-point Energies -169.661312 Eh
Sum of electronic and thermal Energies -169.654719 Eh
Sum of electronic and thermal Enthalpies -169.653775 Eh
Sum of electronic and thermal Free Energies -169.693074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0646 1.1194 -0.1177 3.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7711 -39.9616 -39.1469 1.4545 0.8043 -0.4292

Report data Creative Commons License
This HTML file Creative Commons License