GENERAL INFO

Title: 000161660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -768.145468055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3545 -0.1602 -0.4897 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0664 -87.5283 -89.9565 5.9235 5.6030 0.4367

JOB |

Energies

Energy Value Units
SCF Done: -768.145417111 Eh
Zero-point correction 0.294185 Eh
Thermal correction to Energy 0.312119 Eh
Thermal correction to Enthalpy 0.313063 Eh
Thermal correction to Gibbs Free Energy 0.249918 Eh
Sum of electronic and zero-point Energies -767.851232 Eh
Sum of electronic and thermal Energies -767.833298 Eh
Sum of electronic and thermal Enthalpies -767.832354 Eh
Sum of electronic and thermal Free Energies -767.895499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3712 0.1318 -0.4117 2.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5582 -87.6920 -89.3747 5.4322 -6.4183 -0.7937

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