GENERAL INFO

Title: 000156052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -726.302177998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5992 1.4058 -0.5163 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8733 -85.5901 -88.0116 0.9693 -1.9936 3.9853

JOB |

Energies

Energy Value Units
SCF Done: -726.302186029 Eh
Zero-point correction 0.209874 Eh
Thermal correction to Energy 0.223634 Eh
Thermal correction to Enthalpy 0.224578 Eh
Thermal correction to Gibbs Free Energy 0.169265 Eh
Sum of electronic and zero-point Energies -726.092312 Eh
Sum of electronic and thermal Energies -726.078552 Eh
Sum of electronic and thermal Enthalpies -726.077608 Eh
Sum of electronic and thermal Free Energies -726.132921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5679 -1.4439 0.5656 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0094 -85.1183 -88.4133 -1.2759 1.8257 3.9697

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