GENERAL INFO

Title: 000053645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -802.243504751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5384 2.9082 0.1149 4.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2135 -113.5184 -107.7567 -4.7529 0.7822 -2.8665

JOB |

Energies

Energy Value Units
SCF Done: -802.243496562 Eh
Zero-point correction 0.207642 Eh
Thermal correction to Energy 0.221581 Eh
Thermal correction to Enthalpy 0.222525 Eh
Thermal correction to Gibbs Free Energy 0.166294 Eh
Sum of electronic and zero-point Energies -802.035854 Eh
Sum of electronic and thermal Energies -802.021916 Eh
Sum of electronic and thermal Enthalpies -802.020971 Eh
Sum of electronic and thermal Free Energies -802.077203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5597 -2.8768 -0.2067 4.5815

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2214 -113.3175 -107.9892 5.0539 -0.4251 -3.0754

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