GENERAL INFO

Title: 000075506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49032
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: -804.590291980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0964 -1.8044 3.1836 7.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4294 -96.3833 -103.3271 -7.9791 8.0569 -3.8479

JOB |

Energies

Energy Value Units
SCF Done: -804.590289519 Eh
Zero-point correction 0.249670 Eh
Thermal correction to Energy 0.266272 Eh
Thermal correction to Enthalpy 0.267216 Eh
Thermal correction to Gibbs Free Energy 0.202960 Eh
Sum of electronic and zero-point Energies -804.340620 Eh
Sum of electronic and thermal Energies -804.324018 Eh
Sum of electronic and thermal Enthalpies -804.323073 Eh
Sum of electronic and thermal Free Energies -804.387329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2692 -3.0098 1.4861 7.1113

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4019 -94.4016 -104.6511 -10.2369 1.7635 -0.2636

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