GENERAL INFO

Title: 000194138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -689.467323977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 0.0862 -2.6140 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4940 -65.6031 -84.1923 -0.4403 9.7532 0.9536

JOB |

Energies

Energy Value Units
SCF Done: -689.467357364 Eh
Zero-point correction 0.224770 Eh
Thermal correction to Energy 0.239677 Eh
Thermal correction to Enthalpy 0.240621 Eh
Thermal correction to Gibbs Free Energy 0.182569 Eh
Sum of electronic and zero-point Energies -689.242587 Eh
Sum of electronic and thermal Energies -689.227681 Eh
Sum of electronic and thermal Enthalpies -689.226737 Eh
Sum of electronic and thermal Free Energies -689.284788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2243 0.6111 2.4851 3.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9237 -66.0164 -83.9544 1.3203 9.7031 -2.9151

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