GENERAL INFO

Title: /vacuum/complexes brtame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 12 Br 1 Ta 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -230.113574069 Eh
Zero-point correction 0.143105 Eh
Thermal correction to Energy 0.155409 Eh
Thermal correction to Enthalpy 0.156354 Eh
Thermal correction to Gibbs Free Energy 0.103447 Eh
Sum of electronic and zero-point Energies -229.970469 Eh
Sum of electronic and thermal Energies -229.958165 Eh
Sum of electronic and thermal Enthalpies -229.957221 Eh
Sum of electronic and thermal Free Energies -230.010127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1287 0.0000 0.0000 1.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1089 -70.5992 -70.5989 0.0000 0.0000 0.0000

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