GENERAL INFO

Title: 000052873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -842.700626839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9637 -1.9278 0.2346 3.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9049 -104.1129 -118.6259 -3.6485 4.6049 1.5990

JOB |

Energies

Energy Value Units
SCF Done: -842.700599569 Eh
Zero-point correction 0.256057 Eh
Thermal correction to Energy 0.273202 Eh
Thermal correction to Enthalpy 0.274146 Eh
Thermal correction to Gibbs Free Energy 0.206918 Eh
Sum of electronic and zero-point Energies -842.444542 Eh
Sum of electronic and thermal Energies -842.427398 Eh
Sum of electronic and thermal Enthalpies -842.426454 Eh
Sum of electronic and thermal Free Energies -842.493682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8447 1.8541 -1.0141 3.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2997 -105.1702 -117.5138 0.1555 -5.0839 -4.0022

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