GENERAL INFO

Title: 000020702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13680
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: -727.318455291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1531 -4.7032 -1.0665 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6186 -86.2963 -92.7550 -4.7636 -3.1966 2.2251

JOB |

Energies

Energy Value Units
SCF Done: -727.318455387 Eh
Zero-point correction 0.215245 Eh
Thermal correction to Energy 0.230269 Eh
Thermal correction to Enthalpy 0.231213 Eh
Thermal correction to Gibbs Free Energy 0.172326 Eh
Sum of electronic and zero-point Energies -727.103210 Eh
Sum of electronic and thermal Energies -727.088186 Eh
Sum of electronic and thermal Enthalpies -727.087242 Eh
Sum of electronic and thermal Free Energies -727.146129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 4.6858 1.1456 4.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5252 -86.7299 -92.7724 4.9130 3.3257 2.1070

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