GENERAL INFO

Title: /vacuum/complexes cosnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 O 1 Sn 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: -236.195368544 Eh
Zero-point correction 0.116322 Eh
Thermal correction to Energy 0.127843 Eh
Thermal correction to Enthalpy 0.128788 Eh
Thermal correction to Gibbs Free Energy 0.077369 Eh
Sum of electronic and zero-point Energies -236.079047 Eh
Sum of electronic and thermal Energies -236.067525 Eh
Sum of electronic and thermal Enthalpies -236.066581 Eh
Sum of electronic and thermal Free Energies -236.117999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1968 0.0001 -0.0007 0.1968

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4039 -38.5104 -38.5112 -0.0006 0.0004 -0.0004

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