GENERAL INFO

Title: 000169732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 3
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: -498.990160311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7847 4.3058 -0.1534 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4992 -68.0475 -58.2467 -10.0668 0.2160 0.5220

JOB |

Energies

Energy Value Units
SCF Done: -498.990161538 Eh
Zero-point correction 0.180190 Eh
Thermal correction to Energy 0.192086 Eh
Thermal correction to Enthalpy 0.193031 Eh
Thermal correction to Gibbs Free Energy 0.139625 Eh
Sum of electronic and zero-point Energies -498.809972 Eh
Sum of electronic and thermal Energies -498.798075 Eh
Sum of electronic and thermal Enthalpies -498.797131 Eh
Sum of electronic and thermal Free Energies -498.850537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7781 -4.3096 0.0237 4.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5118 -68.3547 -58.2211 -10.2012 0.2093 -0.0594

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