GENERAL INFO

Title: 000198705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119222
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: -726.362313431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4095 -0.0008 3.8545 7.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3162 -94.2893 -86.4258 0.0005 3.9324 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -726.362305735 Eh
Zero-point correction 0.213863 Eh
Thermal correction to Energy 0.225274 Eh
Thermal correction to Enthalpy 0.226218 Eh
Thermal correction to Gibbs Free Energy 0.177198 Eh
Sum of electronic and zero-point Energies -726.148442 Eh
Sum of electronic and thermal Energies -726.137032 Eh
Sum of electronic and thermal Enthalpies -726.136088 Eh
Sum of electronic and thermal Free Energies -726.185108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6096 -0.0040 3.4997 7.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3148 -94.2895 -86.1224 -0.0023 3.7324 -0.0034

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