GENERAL INFO

Title: 000294415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.354451207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7101 -0.1813 -2.0831 3.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8997 -118.4274 -96.7031 -0.0653 -3.9695 1.3747

JOB |

Energies

Energy Value Units
SCF Done: -766.354443392 Eh
Zero-point correction 0.229985 Eh
Thermal correction to Energy 0.244183 Eh
Thermal correction to Enthalpy 0.245127 Eh
Thermal correction to Gibbs Free Energy 0.185272 Eh
Sum of electronic and zero-point Energies -766.124459 Eh
Sum of electronic and thermal Energies -766.110261 Eh
Sum of electronic and thermal Enthalpies -766.109316 Eh
Sum of electronic and thermal Free Energies -766.169172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6697 2.1366 -0.1572 3.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8727 -96.8268 -118.3095 -4.2508 0.6054 -2.1033

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