GENERAL INFO

Title: 000078539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -501.333648544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 -0.8081 -1.4588 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3747 -59.5987 -63.5345 2.8303 5.8054 -3.1492

JOB |

Energies

Energy Value Units
SCF Done: -501.333652637 Eh
Zero-point correction 0.224936 Eh
Thermal correction to Energy 0.238343 Eh
Thermal correction to Enthalpy 0.239287 Eh
Thermal correction to Gibbs Free Energy 0.184083 Eh
Sum of electronic and zero-point Energies -501.108717 Eh
Sum of electronic and thermal Energies -501.095310 Eh
Sum of electronic and thermal Enthalpies -501.094366 Eh
Sum of electronic and thermal Free Energies -501.149570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0595 -0.8055 1.4590 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9829 -59.5837 -63.9771 -2.6768 5.4818 3.2519

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