GENERAL INFO

Title: 000014589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9201
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: -653.152799555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0545 -3.6307 0.4611 3.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5057 -91.2645 -96.6270 0.0642 -1.4915 -0.5010

JOB |

Energies

Energy Value Units
SCF Done: -653.152764860 Eh
Zero-point correction 0.223430 Eh
Thermal correction to Energy 0.235395 Eh
Thermal correction to Enthalpy 0.236339 Eh
Thermal correction to Gibbs Free Energy 0.184035 Eh
Sum of electronic and zero-point Energies -652.929335 Eh
Sum of electronic and thermal Energies -652.917370 Eh
Sum of electronic and thermal Enthalpies -652.916425 Eh
Sum of electronic and thermal Free Energies -652.968730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 -3.6605 -0.0274 3.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4755 -91.2229 -96.6968 -0.0186 -1.2503 -0.1040

Report data Creative Commons License
This HTML file Creative Commons License