GENERAL INFO

Title: 000279734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.407142346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5019 3.5773 1.1198 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6785 -102.0937 -99.9837 -3.8327 1.7478 -4.2958

JOB |

Energies

Energy Value Units
SCF Done: -692.407063249 Eh
Zero-point correction 0.250235 Eh
Thermal correction to Energy 0.263980 Eh
Thermal correction to Enthalpy 0.264924 Eh
Thermal correction to Gibbs Free Energy 0.206918 Eh
Sum of electronic and zero-point Energies -692.156828 Eh
Sum of electronic and thermal Energies -692.143083 Eh
Sum of electronic and thermal Enthalpies -692.142139 Eh
Sum of electronic and thermal Free Energies -692.200145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4315 -3.7062 -0.6166 3.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8314 -103.0590 -98.7930 3.9308 -2.2039 -3.7611

Report data Creative Commons License
This HTML file Creative Commons License