GENERAL INFO

Title: 000190187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.872506915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1009 -1.3348 -0.8504 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3921 -98.2888 -121.7975 -4.8070 -3.1307 2.6776

JOB |

Energies

Energy Value Units
SCF Done: -844.872495584 Eh
Zero-point correction 0.289884 Eh
Thermal correction to Energy 0.305730 Eh
Thermal correction to Enthalpy 0.306674 Eh
Thermal correction to Gibbs Free Energy 0.247303 Eh
Sum of electronic and zero-point Energies -844.582612 Eh
Sum of electronic and thermal Energies -844.566766 Eh
Sum of electronic and thermal Enthalpies -844.565822 Eh
Sum of electronic and thermal Free Energies -844.625192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0398 -1.3572 0.9570 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9041 -99.1606 -121.5582 5.3447 -3.3152 -3.6613

Report data Creative Commons License
This HTML file Creative Commons License