GENERAL INFO

Title: 000061325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -497.764189608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0811 2.0899 -0.7769 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5345 -62.7603 -58.1181 0.5981 -2.2514 0.4659

JOB |

Energies

Energy Value Units
SCF Done: -497.764196050 Eh
Zero-point correction 0.158009 Eh
Thermal correction to Energy 0.169089 Eh
Thermal correction to Enthalpy 0.170033 Eh
Thermal correction to Gibbs Free Energy 0.121334 Eh
Sum of electronic and zero-point Energies -497.606187 Eh
Sum of electronic and thermal Energies -497.595107 Eh
Sum of electronic and thermal Enthalpies -497.594163 Eh
Sum of electronic and thermal Free Energies -497.642862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 2.0509 0.8716 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3877 -62.7992 -58.4817 -0.7797 -2.0467 -0.8046

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