GENERAL INFO

Title: 000298887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.693409003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7578 0.2076 -3.8047 3.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3957 -94.5253 -114.2740 -0.2786 0.6064 0.5467

JOB |

Energies

Energy Value Units
SCF Done: -842.693406663 Eh
Zero-point correction 0.255078 Eh
Thermal correction to Energy 0.272742 Eh
Thermal correction to Enthalpy 0.273686 Eh
Thermal correction to Gibbs Free Energy 0.207870 Eh
Sum of electronic and zero-point Energies -842.438329 Eh
Sum of electronic and thermal Energies -842.420664 Eh
Sum of electronic and thermal Enthalpies -842.419720 Eh
Sum of electronic and thermal Free Energies -842.485537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8724 0.3291 -3.7713 3.8848

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3576 -94.6814 -114.4963 -0.2092 -0.0424 1.6574

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