GENERAL INFO

Title: /vacuum/complexes nh2ticl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 N 1 Ti 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: -1495.12821572 Eh
Zero-point correction 0.028471 Eh
Thermal correction to Energy 0.035876 Eh
Thermal correction to Enthalpy 0.036821 Eh
Thermal correction to Gibbs Free Energy -0.004990 Eh
Sum of electronic and zero-point Energies -1495.099745 Eh
Sum of electronic and thermal Energies -1495.092339 Eh
Sum of electronic and thermal Enthalpies -1495.091395 Eh
Sum of electronic and thermal Free Energies -1495.133206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 -0.4563 3.1120 3.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1558 -67.0106 -53.7716 0.0021 0.0075 -0.2400

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