GENERAL INFO

Title: 000227179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O3
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: -501.352564673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -1.2849 0.4800 1.3770

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7631 -64.3180 -56.3580 -6.9511 -12.0548 0.8114

JOB |

Energies

Energy Value Units
SCF Done: -501.352589919 Eh
Zero-point correction 0.226050 Eh
Thermal correction to Energy 0.239335 Eh
Thermal correction to Enthalpy 0.240279 Eh
Thermal correction to Gibbs Free Energy 0.185196 Eh
Sum of electronic and zero-point Energies -501.126539 Eh
Sum of electronic and thermal Energies -501.113255 Eh
Sum of electronic and thermal Enthalpies -501.112311 Eh
Sum of electronic and thermal Free Energies -501.167394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1195 -1.2343 0.5983 1.3769

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5203 -64.1391 -56.7943 -8.1483 -11.6715 1.4537

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