GENERAL INFO

Title: 000298689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O5
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: -725.342838946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2682 -2.4577 4.1668 5.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1101 -80.5849 -83.6781 14.2929 3.7536 1.6383

JOB |

Energies

Energy Value Units
SCF Done: -725.342799242 Eh
Zero-point correction 0.200059 Eh
Thermal correction to Energy 0.213989 Eh
Thermal correction to Enthalpy 0.214933 Eh
Thermal correction to Gibbs Free Energy 0.159284 Eh
Sum of electronic and zero-point Energies -725.142740 Eh
Sum of electronic and thermal Energies -725.128810 Eh
Sum of electronic and thermal Enthalpies -725.127866 Eh
Sum of electronic and thermal Free Energies -725.183515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3079 1.8309 4.4663 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7316 -81.6975 -84.6048 15.0730 -1.2667 -0.8367

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