GENERAL INFO

Title: /vacuum/complexes ofenocrh2o5trip
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 Cr 1 O 6
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 2 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.696137026 Eh
Zero-point correction 0.194989 Eh
Thermal correction to Energy 0.214030 Eh
Thermal correction to Enthalpy 0.214974 Eh
Thermal correction to Gibbs Free Energy 0.148618 Eh
Sum of electronic and zero-point Energies -698.509413 Eh
Sum of electronic and thermal Energies -698.490372 Eh
Sum of electronic and thermal Enthalpies -698.489427 Eh
Sum of electronic and thermal Free Energies -698.555783 Eh

Spin

S^2

S**2 before annihilation = 2.3052

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0050 0.1593 0.4109 6.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8743 -34.1945 -40.5531 -0.0958 1.5591 0.4028

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