GENERAL INFO

Title: 000180881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106467
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: -653.150091140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -1.3093 0.0942 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9881 -81.2457 -99.7996 0.4463 0.2485 1.4012

JOB |

Energies

Energy Value Units
SCF Done: -653.150091109 Eh
Zero-point correction 0.221922 Eh
Thermal correction to Energy 0.234515 Eh
Thermal correction to Enthalpy 0.235459 Eh
Thermal correction to Gibbs Free Energy 0.182344 Eh
Sum of electronic and zero-point Energies -652.928170 Eh
Sum of electronic and thermal Energies -652.915576 Eh
Sum of electronic and thermal Enthalpies -652.914632 Eh
Sum of electronic and thermal Free Energies -652.967747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 1.3074 0.1164 1.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9896 -81.2726 -99.8458 0.4319 -0.1742 -1.1143

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