GENERAL INFO

Title: 000270396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173042
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: -687.124797466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2634 -0.6856 0.8779 1.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6940 -79.9279 -84.1325 -1.7398 2.2455 -3.0905

JOB |

Energies

Energy Value Units
SCF Done: -687.124796784 Eh
Zero-point correction 0.180531 Eh
Thermal correction to Energy 0.193872 Eh
Thermal correction to Enthalpy 0.194816 Eh
Thermal correction to Gibbs Free Energy 0.138137 Eh
Sum of electronic and zero-point Energies -686.944266 Eh
Sum of electronic and thermal Energies -686.930925 Eh
Sum of electronic and thermal Enthalpies -686.929981 Eh
Sum of electronic and thermal Free Energies -686.986660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 0.6632 0.8918 1.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6846 -80.0426 -83.8305 -1.5632 -2.2700 3.2737

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