GENERAL INFO

Title: 000100742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.708698038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6979 5.2390 -0.1278 8.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6157 -105.3332 -111.3888 -16.1279 0.3178 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -842.708696512 Eh
Zero-point correction 0.259208 Eh
Thermal correction to Energy 0.274481 Eh
Thermal correction to Enthalpy 0.275425 Eh
Thermal correction to Gibbs Free Energy 0.217201 Eh
Sum of electronic and zero-point Energies -842.449489 Eh
Sum of electronic and thermal Energies -842.434215 Eh
Sum of electronic and thermal Enthalpies -842.433271 Eh
Sum of electronic and thermal Free Energies -842.491496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6988 5.2384 0.1035 8.5044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5034 -105.7314 -111.3895 16.7303 0.2253 0.0725

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