GENERAL INFO

Title: 000144294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 4
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: -651.450015054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 -2.3436 -0.1034 2.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8428 -73.1397 -73.7080 1.1604 -11.5311 1.4494

JOB |

Energies

Energy Value Units
SCF Done: -651.449944197 Eh
Zero-point correction 0.220090 Eh
Thermal correction to Energy 0.234575 Eh
Thermal correction to Enthalpy 0.235519 Eh
Thermal correction to Gibbs Free Energy 0.174519 Eh
Sum of electronic and zero-point Energies -651.229854 Eh
Sum of electronic and thermal Energies -651.215369 Eh
Sum of electronic and thermal Enthalpies -651.214425 Eh
Sum of electronic and thermal Free Energies -651.275425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -2.3589 -0.0852 2.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8945 -73.1979 -76.8440 0.4164 -11.9140 0.2203

Report data Creative Commons License
This HTML file Creative Commons License