GENERAL INFO

Title: 000245423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16O3
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: -539.436108390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7697 -0.0888 0.7258 1.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2527 -67.1552 -72.4598 -6.0879 -5.4617 -1.9859

JOB |

Energies

Energy Value Units
SCF Done: -539.436050194 Eh
Zero-point correction 0.231366 Eh
Thermal correction to Energy 0.244459 Eh
Thermal correction to Enthalpy 0.245403 Eh
Thermal correction to Gibbs Free Energy 0.189522 Eh
Sum of electronic and zero-point Energies -539.204684 Eh
Sum of electronic and thermal Energies -539.191591 Eh
Sum of electronic and thermal Enthalpies -539.190647 Eh
Sum of electronic and thermal Free Energies -539.246528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7827 -0.4285 0.5519 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4689 -72.9582 -67.3290 -8.2310 -1.3270 2.0335

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