GENERAL INFO

Title: 000260489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159477
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: -843.660357239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8716 -2.8860 -0.7247 5.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6324 -116.4626 -113.2697 -17.4078 1.3573 -0.2092

JOB |

Energies

Energy Value Units
SCF Done: -843.660353989 Eh
Zero-point correction 0.267090 Eh
Thermal correction to Energy 0.282378 Eh
Thermal correction to Enthalpy 0.283322 Eh
Thermal correction to Gibbs Free Energy 0.224168 Eh
Sum of electronic and zero-point Energies -843.393264 Eh
Sum of electronic and thermal Energies -843.377976 Eh
Sum of electronic and thermal Enthalpies -843.377032 Eh
Sum of electronic and thermal Free Energies -843.436186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2444 -3.8165 0.0667 5.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4817 -121.8428 -113.6710 13.7580 2.6743 -1.8024

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