GENERAL INFO

Title: 000118940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -539.442919476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 3.6239 0.1077 3.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2282 -75.8026 -66.4279 -6.7764 -0.2398 -0.2754

JOB |

Energies

Energy Value Units
SCF Done: -539.442910394 Eh
Zero-point correction 0.227986 Eh
Thermal correction to Energy 0.242255 Eh
Thermal correction to Enthalpy 0.243199 Eh
Thermal correction to Gibbs Free Energy 0.188022 Eh
Sum of electronic and zero-point Energies -539.214924 Eh
Sum of electronic and thermal Energies -539.200655 Eh
Sum of electronic and thermal Enthalpies -539.199711 Eh
Sum of electronic and thermal Free Energies -539.254888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7004 3.6447 0.0166 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8731 -76.1758 -66.4201 6.1909 0.0095 -0.0389

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