GENERAL INFO

Title: 000013847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9726
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: -501.317767266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0301 -1.6808 0.0058 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1786 -63.3662 -61.9087 1.2261 0.1415 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -501.317766813 Eh
Zero-point correction 0.224984 Eh
Thermal correction to Energy 0.238666 Eh
Thermal correction to Enthalpy 0.239610 Eh
Thermal correction to Gibbs Free Energy 0.182725 Eh
Sum of electronic and zero-point Energies -501.092783 Eh
Sum of electronic and thermal Energies -501.079101 Eh
Sum of electronic and thermal Enthalpies -501.078157 Eh
Sum of electronic and thermal Free Energies -501.135042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 1.6809 -0.0017 1.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1675 -63.4223 -61.9091 -1.1666 -0.1313 -0.0169

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