GENERAL INFO

Title: 000285899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O4
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: -726.390191886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8967 1.0155 0.8905 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9615 -82.3491 -88.4024 -6.2154 5.4070 -0.1535

JOB |

Energies

Energy Value Units
SCF Done: -726.390181384 Eh
Zero-point correction 0.209514 Eh
Thermal correction to Energy 0.224087 Eh
Thermal correction to Enthalpy 0.225032 Eh
Thermal correction to Gibbs Free Energy 0.164109 Eh
Sum of electronic and zero-point Energies -726.180668 Eh
Sum of electronic and thermal Energies -726.166094 Eh
Sum of electronic and thermal Enthalpies -726.165150 Eh
Sum of electronic and thermal Free Energies -726.226073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 -0.9032 0.9181 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2270 -81.0608 -88.4933 -5.6008 -5.1047 0.4567

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