GENERAL INFO

Title: 000298690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187281
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: -572.880810259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7199 -2.1242 -2.1051 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6108 -65.2698 -63.7658 4.9282 -6.7776 -2.6949

JOB |

Energies

Energy Value Units
SCF Done: -572.880803144 Eh
Zero-point correction 0.163411 Eh
Thermal correction to Energy 0.173877 Eh
Thermal correction to Enthalpy 0.174821 Eh
Thermal correction to Gibbs Free Energy 0.127714 Eh
Sum of electronic and zero-point Energies -572.717392 Eh
Sum of electronic and thermal Energies -572.706926 Eh
Sum of electronic and thermal Enthalpies -572.705982 Eh
Sum of electronic and thermal Free Energies -572.753090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5433 2.2013 2.2417 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2999 -63.6695 -64.1692 -4.2746 5.7973 -3.7557

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