GENERAL INFO

Title: 000137131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.404229983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7454 -2.6809 -0.0076 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7329 -82.9298 -85.7768 -11.5120 -0.0224 0.1103

JOB |

Energies

Energy Value Units
SCF Done: -652.404229648 Eh
Zero-point correction 0.226283 Eh
Thermal correction to Energy 0.240724 Eh
Thermal correction to Enthalpy 0.241669 Eh
Thermal correction to Gibbs Free Energy 0.183048 Eh
Sum of electronic and zero-point Energies -652.177946 Eh
Sum of electronic and thermal Energies -652.163505 Eh
Sum of electronic and thermal Enthalpies -652.162561 Eh
Sum of electronic and thermal Free Energies -652.221182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7684 -2.6745 0.0012 2.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9314 -83.0190 -85.7773 11.6579 0.0125 -0.0998

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