GENERAL INFO

Title: 000151226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94525
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: -726.341410558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7574 1.1927 -1.1748 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4417 -88.7665 -85.4680 -1.6133 1.4749 1.5617

JOB |

Energies

Energy Value Units
SCF Done: -726.341407521 Eh
Zero-point correction 0.210426 Eh
Thermal correction to Energy 0.224053 Eh
Thermal correction to Enthalpy 0.224997 Eh
Thermal correction to Gibbs Free Energy 0.168854 Eh
Sum of electronic and zero-point Energies -726.130981 Eh
Sum of electronic and thermal Energies -726.117355 Eh
Sum of electronic and thermal Enthalpies -726.116410 Eh
Sum of electronic and thermal Free Energies -726.172553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7652 1.1404 1.2083 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3149 -88.8474 -85.4472 1.0373 1.4377 -1.6135

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