GENERAL INFO

Title: 000232890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O4
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: -651.479400629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4030 0.0681 -0.1410 0.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0470 -73.6930 -86.7509 2.3786 -2.9331 1.8535

JOB |

Energies

Energy Value Units
SCF Done: -651.479449825 Eh
Zero-point correction 0.222016 Eh
Thermal correction to Energy 0.235104 Eh
Thermal correction to Enthalpy 0.236048 Eh
Thermal correction to Gibbs Free Energy 0.181935 Eh
Sum of electronic and zero-point Energies -651.257434 Eh
Sum of electronic and thermal Energies -651.244346 Eh
Sum of electronic and thermal Enthalpies -651.243402 Eh
Sum of electronic and thermal Free Energies -651.297515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4132 0.0437 -0.1191 0.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4936 -74.1119 -86.8496 1.9333 -1.7983 2.4925

Report data Creative Commons License
This HTML file Creative Commons License