GENERAL INFO

Title: /initial_complexes Complex_9_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198080
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H11BeO5
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -477.274968941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 -0.5879 1.1317 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5174 -29.6487 -35.9389 -2.4416 -1.8594 1.8407

JOB |

Energies

Energy Value Units
SCF Done: -477.274968941 Eh
Zero-point correction 0.136436 Eh
Thermal correction to Energy 0.150453 Eh
Thermal correction to Enthalpy 0.151397 Eh
Thermal correction to Gibbs Free Energy 0.097656 Eh
Sum of electronic and zero-point Energies -477.138533 Eh
Sum of electronic and thermal Energies -477.124516 Eh
Sum of electronic and thermal Enthalpies -477.123572 Eh
Sum of electronic and thermal Free Energies -477.177313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 -0.5879 1.1317 1.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5174 -29.6487 -35.9389 -2.4416 -1.8594 1.8407

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