GENERAL INFO

Title: 000180527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 O 1
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: -653.168379490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9876 -0.4331 0.0008 4.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0731 -76.7400 -97.2361 6.0848 -0.0045 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -653.168377758 Eh
Zero-point correction 0.221238 Eh
Thermal correction to Energy 0.233972 Eh
Thermal correction to Enthalpy 0.234916 Eh
Thermal correction to Gibbs Free Energy 0.181920 Eh
Sum of electronic and zero-point Energies -652.947140 Eh
Sum of electronic and thermal Energies -652.934406 Eh
Sum of electronic and thermal Enthalpies -652.933462 Eh
Sum of electronic and thermal Free Energies -652.986458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9759 -0.5319 -0.0008 4.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2065 -77.0962 -97.2362 -6.9037 -0.0053 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License