GENERAL INFO

Title: 000230410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140833
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: -572.950366852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 0.6252 -0.1642 1.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2783 -73.9728 -64.1909 1.7889 -2.9159 -1.1089

JOB |

Energies

Energy Value Units
SCF Done: -572.950399840 Eh
Zero-point correction 0.162483 Eh
Thermal correction to Energy 0.174574 Eh
Thermal correction to Enthalpy 0.175518 Eh
Thermal correction to Gibbs Free Energy 0.123352 Eh
Sum of electronic and zero-point Energies -572.787917 Eh
Sum of electronic and thermal Energies -572.775826 Eh
Sum of electronic and thermal Enthalpies -572.774882 Eh
Sum of electronic and thermal Free Energies -572.827048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0085 -0.5437 0.0145 1.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4299 -74.2111 -64.8168 0.0564 0.0333 0.0047

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