GENERAL INFO

Title: 000165506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.437174589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1419 -2.7098 -1.6439 3.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2545 -112.6186 -96.5788 -8.8060 7.6901 2.9022

JOB |

Energies

Energy Value Units
SCF Done: -803.437163085 Eh
Zero-point correction 0.229671 Eh
Thermal correction to Energy 0.244218 Eh
Thermal correction to Enthalpy 0.245162 Eh
Thermal correction to Gibbs Free Energy 0.186670 Eh
Sum of electronic and zero-point Energies -803.207492 Eh
Sum of electronic and thermal Energies -803.192945 Eh
Sum of electronic and thermal Enthalpies -803.192001 Eh
Sum of electronic and thermal Free Energies -803.250494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 -3.0415 -0.8810 3.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2805 -109.9605 -99.2072 -6.6426 9.6414 6.5729

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