GENERAL INFO

Title: 000243621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147549
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: -842.653781454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1067 -0.0875 -2.4238 2.6659

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7852 -95.5736 -106.7543 3.8321 -4.0294 -4.5382

JOB |

Energies

Energy Value Units
SCF Done: -842.653753665 Eh
Zero-point correction 0.257424 Eh
Thermal correction to Energy 0.273369 Eh
Thermal correction to Enthalpy 0.274313 Eh
Thermal correction to Gibbs Free Energy 0.211794 Eh
Sum of electronic and zero-point Energies -842.396330 Eh
Sum of electronic and thermal Energies -842.380384 Eh
Sum of electronic and thermal Enthalpies -842.379440 Eh
Sum of electronic and thermal Free Energies -842.441960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4187 -0.6089 2.5609 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9325 -97.2833 -106.8869 -4.2904 -3.3316 5.6181

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