GENERAL INFO

Title: /vacuum/complexes ch3-tame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 15 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: -256.578635499 Eh
Zero-point correction 0.175691 Eh
Thermal correction to Energy 0.189147 Eh
Thermal correction to Enthalpy 0.190091 Eh
Thermal correction to Gibbs Free Energy 0.134129 Eh
Sum of electronic and zero-point Energies -256.402944 Eh
Sum of electronic and thermal Energies -256.389488 Eh
Sum of electronic and thermal Enthalpies -256.388544 Eh
Sum of electronic and thermal Free Energies -256.444507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -0.0090 1.3434 1.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7263 -64.7299 -61.9725 -0.0010 -0.0919 -0.0290

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