GENERAL INFO

Title: /vacuum/complexes pme3tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 7 H 21 P 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -677.564826711 Eh
Zero-point correction 0.257187 Eh
Thermal correction to Energy 0.275907 Eh
Thermal correction to Enthalpy 0.276852 Eh
Thermal correction to Gibbs Free Energy 0.209421 Eh
Sum of electronic and zero-point Energies -677.307639 Eh
Sum of electronic and thermal Energies -677.288919 Eh
Sum of electronic and thermal Enthalpies -677.287975 Eh
Sum of electronic and thermal Free Energies -677.355406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5213 -0.0061 0.0264 6.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2517 -77.4305 -77.4367 0.0039 0.0024 0.0008

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