GENERAL INFO

Title: 000232490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10O4
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: -572.925612378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 3.0221 0.1977 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1448 -72.2617 -63.6124 1.1576 0.1254 -0.4029

JOB |

Energies

Energy Value Units
SCF Done: -572.925615461 Eh
Zero-point correction 0.160953 Eh
Thermal correction to Energy 0.173144 Eh
Thermal correction to Enthalpy 0.174089 Eh
Thermal correction to Gibbs Free Energy 0.121037 Eh
Sum of electronic and zero-point Energies -572.764662 Eh
Sum of electronic and thermal Energies -572.752471 Eh
Sum of electronic and thermal Enthalpies -572.751527 Eh
Sum of electronic and thermal Free Energies -572.804579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 -3.0526 -0.0050 3.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1884 -72.2061 -63.5975 -0.6770 0.0390 -0.0374

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