GENERAL INFO

Title: 000025484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17516
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: -501.334712427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7195 -0.4551 -0.7130 1.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1280 -57.7291 -63.6646 6.1088 0.0823 2.3162

JOB |

Energies

Energy Value Units
SCF Done: -501.334705949 Eh
Zero-point correction 0.224100 Eh
Thermal correction to Energy 0.237609 Eh
Thermal correction to Enthalpy 0.238553 Eh
Thermal correction to Gibbs Free Energy 0.182538 Eh
Sum of electronic and zero-point Energies -501.110606 Eh
Sum of electronic and thermal Energies -501.097097 Eh
Sum of electronic and thermal Enthalpies -501.096153 Eh
Sum of electronic and thermal Free Energies -501.152168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 -0.5363 0.7170 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4827 -58.2991 -63.6887 -5.9548 0.2218 -2.3168

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