GENERAL INFO

Title: 000246594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.149603087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8961 -0.4408 -0.8007 1.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8954 -77.8083 -84.3202 12.8783 -5.2008 1.6889

JOB |

Energies

Energy Value Units
SCF Done: -687.149617986 Eh
Zero-point correction 0.180358 Eh
Thermal correction to Energy 0.193960 Eh
Thermal correction to Enthalpy 0.194904 Eh
Thermal correction to Gibbs Free Energy 0.139733 Eh
Sum of electronic and zero-point Energies -686.969260 Eh
Sum of electronic and thermal Energies -686.955658 Eh
Sum of electronic and thermal Enthalpies -686.954714 Eh
Sum of electronic and thermal Free Energies -687.009885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9086 0.3706 0.8221 1.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6316 -78.3966 -84.1388 -13.2834 3.7299 2.4965

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