GENERAL INFO

Title: 000124731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 2
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: -843.661227186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0177 -0.3258 2.7513 2.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2504 -97.5555 -123.8883 4.1737 -9.1394 -7.1179

JOB |

Energies

Energy Value Units
SCF Done: -843.661218637 Eh
Zero-point correction 0.266825 Eh
Thermal correction to Energy 0.282089 Eh
Thermal correction to Enthalpy 0.283033 Eh
Thermal correction to Gibbs Free Energy 0.224888 Eh
Sum of electronic and zero-point Energies -843.394394 Eh
Sum of electronic and thermal Energies -843.379129 Eh
Sum of electronic and thermal Enthalpies -843.378185 Eh
Sum of electronic and thermal Free Energies -843.436331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0142 -0.3579 -2.7473 2.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0226 -97.7222 -123.9477 -4.3284 -9.0070 6.3445

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