GENERAL INFO

Title: 000066984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38968
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: -501.324484763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0250 4.9111 0.0121 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6798 -65.3705 -62.2408 -4.5186 0.0172 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -501.324484559 Eh
Zero-point correction 0.225417 Eh
Thermal correction to Energy 0.238937 Eh
Thermal correction to Enthalpy 0.239881 Eh
Thermal correction to Gibbs Free Energy 0.183507 Eh
Sum of electronic and zero-point Energies -501.099068 Eh
Sum of electronic and thermal Energies -501.085548 Eh
Sum of electronic and thermal Enthalpies -501.084604 Eh
Sum of electronic and thermal Free Energies -501.140977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 4.9109 0.0089 4.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7199 -65.6747 -62.2408 -4.6017 0.0184 -0.0040

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