GENERAL INFO

Title: /vacuum/complexes pme3k
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 9 P 1 K 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: -489.285143160 Eh
Zero-point correction 0.114118 Eh
Thermal correction to Energy 0.123165 Eh
Thermal correction to Enthalpy 0.124109 Eh
Thermal correction to Gibbs Free Energy 0.079138 Eh
Sum of electronic and zero-point Energies -489.171025 Eh
Sum of electronic and thermal Energies -489.161979 Eh
Sum of electronic and thermal Enthalpies -489.161034 Eh
Sum of electronic and thermal Free Energies -489.206005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1696 0.0025 -0.0010 9.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.2456 -40.6386 -40.6416 0.0095 -0.0042 -0.0013

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