GENERAL INFO

Title: 000260920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O3
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: -498.946079942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7960 3.2614 -0.1579 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7340 -62.9107 -56.7916 -1.0493 3.2221 1.3713

JOB |

Energies

Energy Value Units
SCF Done: -498.946076351 Eh
Zero-point correction 0.180431 Eh
Thermal correction to Energy 0.191427 Eh
Thermal correction to Enthalpy 0.192372 Eh
Thermal correction to Gibbs Free Energy 0.141580 Eh
Sum of electronic and zero-point Energies -498.765645 Eh
Sum of electronic and thermal Energies -498.754649 Eh
Sum of electronic and thermal Enthalpies -498.753705 Eh
Sum of electronic and thermal Free Energies -498.804497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8071 -3.2608 -0.1033 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7760 -63.1095 -56.7330 -1.0629 -3.1324 -1.3473

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