GENERAL INFO

Title: /vacuum/complexes bpinmno3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 4 B 1 Mn 1 O 5
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: -583.979479121 Eh
Zero-point correction 0.080727 Eh
Thermal correction to Energy 0.090311 Eh
Thermal correction to Enthalpy 0.091255 Eh
Thermal correction to Gibbs Free Energy 0.042634 Eh
Sum of electronic and zero-point Energies -583.898752 Eh
Sum of electronic and thermal Energies -583.889168 Eh
Sum of electronic and thermal Enthalpies -583.888224 Eh
Sum of electronic and thermal Free Energies -583.936845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4960 -0.0066 -0.0534 5.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7083 -66.2317 -61.5577 -0.0071 -0.2225 -0.3169

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