GENERAL INFO

Title: 000246624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2
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: -843.645628923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 2.4290 -1.3502 2.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7367 -108.8203 -119.8995 3.4300 2.5381 -0.7512

JOB |

Energies

Energy Value Units
SCF Done: -843.645599298 Eh
Zero-point correction 0.264499 Eh
Thermal correction to Energy 0.281058 Eh
Thermal correction to Enthalpy 0.282003 Eh
Thermal correction to Gibbs Free Energy 0.219275 Eh
Sum of electronic and zero-point Energies -843.381101 Eh
Sum of electronic and thermal Energies -843.364541 Eh
Sum of electronic and thermal Enthalpies -843.363597 Eh
Sum of electronic and thermal Free Energies -843.426324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1371 2.5565 -0.7649 2.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8968 -108.0510 -119.9263 4.3209 0.5634 0.9117

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