GENERAL INFO

Title: 000085281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.421164949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4376 -1.6521 0.0208 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2323 -66.1188 -85.9335 -0.8686 0.1714 0.4911

JOB |

Energies

Energy Value Units
SCF Done: -652.421156115 Eh
Zero-point correction 0.225765 Eh
Thermal correction to Energy 0.240096 Eh
Thermal correction to Enthalpy 0.241040 Eh
Thermal correction to Gibbs Free Energy 0.184703 Eh
Sum of electronic and zero-point Energies -652.195391 Eh
Sum of electronic and thermal Energies -652.181060 Eh
Sum of electronic and thermal Enthalpies -652.180116 Eh
Sum of electronic and thermal Free Energies -652.236453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4079 -1.7125 -0.0022 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6155 -66.0103 -85.9410 -1.3011 -0.0022 0.0012

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