GENERAL INFO

Title: 000141940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72981
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: -497.814186628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7935 -5.4980 0.6364 5.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1193 -64.9871 -55.5842 0.4836 1.7182 0.6258

JOB |

Energies

Energy Value Units
SCF Done: -497.814195000 Eh
Zero-point correction 0.158512 Eh
Thermal correction to Energy 0.168972 Eh
Thermal correction to Enthalpy 0.169916 Eh
Thermal correction to Gibbs Free Energy 0.123156 Eh
Sum of electronic and zero-point Energies -497.655683 Eh
Sum of electronic and thermal Energies -497.645223 Eh
Sum of electronic and thermal Enthalpies -497.644279 Eh
Sum of electronic and thermal Free Energies -497.691039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7109 5.5219 -0.5146 5.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2750 -65.8459 -55.4279 -0.1913 -1.1023 0.4433

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