GENERAL INFO

Title: 000255446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O4
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: -693.067296836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0386 3.0443 1.4489 3.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1001 -88.6308 -81.8956 -0.1435 -2.6683 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -693.067284324 Eh
Zero-point correction 0.289889 Eh
Thermal correction to Energy 0.307979 Eh
Thermal correction to Enthalpy 0.308923 Eh
Thermal correction to Gibbs Free Energy 0.242080 Eh
Sum of electronic and zero-point Energies -692.777395 Eh
Sum of electronic and thermal Energies -692.759305 Eh
Sum of electronic and thermal Enthalpies -692.758361 Eh
Sum of electronic and thermal Free Energies -692.825204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2568 2.8650 1.7595 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2687 -88.7250 -82.0359 1.5650 -2.6947 -1.1334

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