GENERAL INFO

Title: 000155637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95924
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: -804.643510442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6005 0.8485 0.7510 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3525 -98.3127 -109.5611 -2.4103 2.0670 -4.0285

JOB |

Energies

Energy Value Units
SCF Done: -804.643488577 Eh
Zero-point correction 0.250925 Eh
Thermal correction to Energy 0.267079 Eh
Thermal correction to Enthalpy 0.268023 Eh
Thermal correction to Gibbs Free Energy 0.204474 Eh
Sum of electronic and zero-point Energies -804.392564 Eh
Sum of electronic and thermal Energies -804.376410 Eh
Sum of electronic and thermal Enthalpies -804.375466 Eh
Sum of electronic and thermal Free Energies -804.439015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6053 -0.5674 0.9744 1.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0373 -96.9139 -110.8452 -3.3020 -1.3221 0.3416

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