GENERAL INFO

Title: 000285635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.635255879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7662 -0.3286 -1.9915 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9668 -106.2620 -102.8532 -0.8351 -2.2967 0.7502

JOB |

Energies

Energy Value Units
SCF Done: -804.635244827 Eh
Zero-point correction 0.250246 Eh
Thermal correction to Energy 0.266484 Eh
Thermal correction to Enthalpy 0.267428 Eh
Thermal correction to Gibbs Free Energy 0.203882 Eh
Sum of electronic and zero-point Energies -804.384998 Eh
Sum of electronic and thermal Energies -804.368761 Eh
Sum of electronic and thermal Enthalpies -804.367817 Eh
Sum of electronic and thermal Free Energies -804.431363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3834 2.1939 0.6834 2.6821

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3719 -102.5760 -106.1086 -2.1462 -2.7034 0.8440

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