GENERAL INFO

Title: 000069233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.633534977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -0.8527 -0.2626 0.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4650 -90.2628 -114.8019 0.0085 0.0147 2.0693

JOB |

Energies

Energy Value Units
SCF Done: -804.633481766 Eh
Zero-point correction 0.249073 Eh
Thermal correction to Energy 0.265682 Eh
Thermal correction to Enthalpy 0.266626 Eh
Thermal correction to Gibbs Free Energy 0.202869 Eh
Sum of electronic and zero-point Energies -804.384409 Eh
Sum of electronic and thermal Energies -804.367800 Eh
Sum of electronic and thermal Enthalpies -804.366856 Eh
Sum of electronic and thermal Free Energies -804.430613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.8781 -0.1555 0.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4651 -90.2086 -114.9467 0.0065 -0.0021 1.0384

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