GENERAL INFO

Title: 000015571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 O 3
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: -617.909959872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1480 1.4677 -0.7451 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6345 -93.5097 -79.9222 -7.6280 0.1002 -1.9659

JOB |

Energies

Energy Value Units
SCF Done: -617.910012101 Eh
Zero-point correction 0.288887 Eh
Thermal correction to Energy 0.304458 Eh
Thermal correction to Enthalpy 0.305402 Eh
Thermal correction to Gibbs Free Energy 0.243677 Eh
Sum of electronic and zero-point Energies -617.621125 Eh
Sum of electronic and thermal Energies -617.605554 Eh
Sum of electronic and thermal Enthalpies -617.604610 Eh
Sum of electronic and thermal Free Energies -617.666335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -1.3091 0.9948 1.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7927 -93.5420 -79.5214 7.6850 -1.5438 0.3542

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