GENERAL INFO

Title: 000040495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25602
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: -501.340428949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 1.4268 0.6784 1.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9762 -59.8510 -63.5161 1.4365 0.0685 -1.6846

JOB |

Energies

Energy Value Units
SCF Done: -501.340402651 Eh
Zero-point correction 0.223892 Eh
Thermal correction to Energy 0.237349 Eh
Thermal correction to Enthalpy 0.238293 Eh
Thermal correction to Gibbs Free Energy 0.185413 Eh
Sum of electronic and zero-point Energies -501.116511 Eh
Sum of electronic and thermal Energies -501.103054 Eh
Sum of electronic and thermal Enthalpies -501.102110 Eh
Sum of electronic and thermal Free Energies -501.154989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3360 1.3410 0.3532 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7073 -60.3504 -62.3010 1.8675 -0.2898 -2.4709

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