GENERAL INFO

Title: 000240392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O3
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: -462.100494728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4167 1.3895 1.3867 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3369 -53.8709 -61.8664 -5.1505 -7.9115 0.7456

JOB |

Energies

Energy Value Units
SCF Done: -462.100542485 Eh
Zero-point correction 0.197608 Eh
Thermal correction to Energy 0.209290 Eh
Thermal correction to Enthalpy 0.210234 Eh
Thermal correction to Gibbs Free Energy 0.159994 Eh
Sum of electronic and zero-point Energies -461.902935 Eh
Sum of electronic and thermal Energies -461.891252 Eh
Sum of electronic and thermal Enthalpies -461.890308 Eh
Sum of electronic and thermal Free Energies -461.940549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 -1.5052 1.2040 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4992 -58.8644 -54.1151 10.2815 -3.2425 -2.1695

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