GENERAL INFO

Title: 000084252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54981
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: -802.447291396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7279 -0.1139 -2.3675 6.1990

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6278 -89.0771 -98.6640 1.4625 -9.1615 -1.9980

JOB |

Energies

Energy Value Units
SCF Done: -802.447286769 Eh
Zero-point correction 0.219476 Eh
Thermal correction to Energy 0.235264 Eh
Thermal correction to Enthalpy 0.236208 Eh
Thermal correction to Gibbs Free Energy 0.175536 Eh
Sum of electronic and zero-point Energies -802.227811 Eh
Sum of electronic and thermal Energies -802.212023 Eh
Sum of electronic and thermal Enthalpies -802.211079 Eh
Sum of electronic and thermal Free Energies -802.271751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8281 0.2713 2.0941 6.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2172 -88.7248 -100.1742 -0.4640 -10.6147 1.4564

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