GENERAL INFO

Title: 000186788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112212
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: -843.560895690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -1.4843 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7227 -101.2037 -119.9028 -15.3957 -0.0004 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -843.560799809 Eh
Zero-point correction 0.265025 Eh
Thermal correction to Energy 0.280886 Eh
Thermal correction to Enthalpy 0.281830 Eh
Thermal correction to Gibbs Free Energy 0.221625 Eh
Sum of electronic and zero-point Energies -843.295775 Eh
Sum of electronic and thermal Energies -843.279914 Eh
Sum of electronic and thermal Enthalpies -843.278969 Eh
Sum of electronic and thermal Free Energies -843.339175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4841 1.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0002 -99.9354 -119.8129 14.9439 0.0006 0.0007

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