GENERAL INFO

Title: 000253379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.486307092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.0501 0.0002 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7072 -77.5139 -81.7817 0.0014 -15.2079 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -689.486322294 Eh
Zero-point correction 0.225328 Eh
Thermal correction to Energy 0.240188 Eh
Thermal correction to Enthalpy 0.241132 Eh
Thermal correction to Gibbs Free Energy 0.181962 Eh
Sum of electronic and zero-point Energies -689.260995 Eh
Sum of electronic and thermal Energies -689.246135 Eh
Sum of electronic and thermal Enthalpies -689.245191 Eh
Sum of electronic and thermal Free Energies -689.304361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.0500 -0.0001 2.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8876 -77.9588 -83.6018 -0.0008 14.9731 0.0009

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