GENERAL INFO

Title: 000007140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -727.334955397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1842 1.5534 0.4979 3.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0790 -88.1552 -94.3557 5.7283 3.4331 -6.5556

JOB |

Energies

Energy Value Units
SCF Done: -727.334926543 Eh
Zero-point correction 0.216784 Eh
Thermal correction to Energy 0.231047 Eh
Thermal correction to Enthalpy 0.231991 Eh
Thermal correction to Gibbs Free Energy 0.173884 Eh
Sum of electronic and zero-point Energies -727.118143 Eh
Sum of electronic and thermal Energies -727.103880 Eh
Sum of electronic and thermal Enthalpies -727.102936 Eh
Sum of electronic and thermal Free Energies -727.161042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2473 -1.1471 0.9686 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1100 -84.2797 -97.6193 3.5271 -4.9738 1.8982

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