GENERAL INFO

Title: 000184775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4
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: -802.447099448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8270 -0.5566 -2.8230 4.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2892 -85.3065 -96.7737 7.8992 0.9475 -4.0389

JOB |

Energies

Energy Value Units
SCF Done: -802.447105609 Eh
Zero-point correction 0.219061 Eh
Thermal correction to Energy 0.234910 Eh
Thermal correction to Enthalpy 0.235854 Eh
Thermal correction to Gibbs Free Energy 0.175234 Eh
Sum of electronic and zero-point Energies -802.228045 Eh
Sum of electronic and thermal Energies -802.212195 Eh
Sum of electronic and thermal Enthalpies -802.211251 Eh
Sum of electronic and thermal Free Energies -802.271871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7162 0.4539 2.9474 4.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2916 -84.8819 -96.9476 -7.7781 -1.6570 -3.3643

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