GENERAL INFO

Title: 000180880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106465
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: -653.168598977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1418 0.0205 0.0001 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6131 -82.9656 -100.2264 4.0168 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -653.168603146 Eh
Zero-point correction 0.221646 Eh
Thermal correction to Energy 0.234305 Eh
Thermal correction to Enthalpy 0.235249 Eh
Thermal correction to Gibbs Free Energy 0.183246 Eh
Sum of electronic and zero-point Energies -652.946957 Eh
Sum of electronic and thermal Energies -652.934298 Eh
Sum of electronic and thermal Enthalpies -652.933354 Eh
Sum of electronic and thermal Free Energies -652.985357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1418 0.0190 0.0001 2.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8912 -83.1074 -100.2268 3.6927 0.0004 0.0001

Report data Creative Commons License
This HTML file Creative Commons License