GENERAL INFO

Title: /vacuum/complexes bpinagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 B 1 N 2 O 2 Ag 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: -627.252573295 Eh
Zero-point correction 0.143090 Eh
Thermal correction to Energy 0.154540 Eh
Thermal correction to Enthalpy 0.155484 Eh
Thermal correction to Gibbs Free Energy 0.100391 Eh
Sum of electronic and zero-point Energies -627.109483 Eh
Sum of electronic and thermal Energies -627.098033 Eh
Sum of electronic and thermal Enthalpies -627.097089 Eh
Sum of electronic and thermal Free Energies -627.152182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6568 0.0027 0.0023 7.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1637 -73.1522 -81.8036 -0.0069 0.0017 0.4370

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