GENERAL INFO

Title: 000240140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152697
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: -572.936110215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9472 -0.0008 -0.0001 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9378 -66.0909 -72.6703 0.0021 0.0022 13.3027

JOB |

Energies

Energy Value Units
SCF Done: -572.936135704 Eh
Zero-point correction 0.164408 Eh
Thermal correction to Energy 0.174626 Eh
Thermal correction to Enthalpy 0.175570 Eh
Thermal correction to Gibbs Free Energy 0.127023 Eh
Sum of electronic and zero-point Energies -572.771728 Eh
Sum of electronic and thermal Energies -572.761510 Eh
Sum of electronic and thermal Enthalpies -572.760566 Eh
Sum of electronic and thermal Free Energies -572.809113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9470 0.0004 1.9470

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5107 -63.5130 -64.2496 0.0064 -12.7066 0.0020

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