GENERAL INFO

Title: 000216273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126731
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: -572.961892404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9003 -2.9763 0.9736 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3032 -65.1329 -66.1566 5.2311 4.7272 0.6980

JOB |

Energies

Energy Value Units
SCF Done: -572.961918733 Eh
Zero-point correction 0.164737 Eh
Thermal correction to Energy 0.175830 Eh
Thermal correction to Enthalpy 0.176774 Eh
Thermal correction to Gibbs Free Energy 0.126808 Eh
Sum of electronic and zero-point Energies -572.797182 Eh
Sum of electronic and thermal Energies -572.786089 Eh
Sum of electronic and thermal Enthalpies -572.785144 Eh
Sum of electronic and thermal Free Energies -572.835111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7465 0.5065 -1.4938 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4435 -61.3329 -67.6959 -1.7056 -1.8615 1.8544

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