GENERAL INFO

Title: 000081313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50048
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: -501.328758089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2269 1.8225 0.0069 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6842 -63.3291 -62.0237 5.7023 -0.1123 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -501.328757884 Eh
Zero-point correction 0.225291 Eh
Thermal correction to Energy 0.238996 Eh
Thermal correction to Enthalpy 0.239940 Eh
Thermal correction to Gibbs Free Energy 0.182989 Eh
Sum of electronic and zero-point Energies -501.103467 Eh
Sum of electronic and thermal Energies -501.089762 Eh
Sum of electronic and thermal Enthalpies -501.088818 Eh
Sum of electronic and thermal Free Energies -501.145769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2310 1.8220 0.0005 1.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7078 -63.3563 -62.0239 5.7242 -0.1250 -0.0006

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