GENERAL INFO

Title: TCEP_opt+freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314753
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mai, Timothy
Formula: C9H17O7P
Calculation type: Single point Structure
Method(s): RB3LYP
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: -1221.14407683 Eh
Zero-point correction 0.267387 Eh
Thermal correction to Energy 0.290174 Eh
Thermal correction to Enthalpy 0.291119 Eh
Thermal correction to Gibbs Free Energy 0.208422 Eh
Sum of electronic and zero-point Energies -1220.876689 Eh
Sum of electronic and thermal Energies -1220.853902 Eh
Sum of electronic and thermal Enthalpies -1220.852958 Eh
Sum of electronic and thermal Free Energies -1220.935655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9784 1.5413 -4.1497 5.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7079 -104.2011 -109.0060 -6.0117 -11.5035 3.8066

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