GENERAL INFO

Title: 000296949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O3
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: -805.788585911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6881 -1.0804 1.7153 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8081 -95.7501 -109.0368 -6.7636 -0.4138 -6.5079

JOB |

Energies

Energy Value Units
SCF Done: -805.788606714 Eh
Zero-point correction 0.274322 Eh
Thermal correction to Energy 0.290029 Eh
Thermal correction to Enthalpy 0.290974 Eh
Thermal correction to Gibbs Free Energy 0.229772 Eh
Sum of electronic and zero-point Energies -805.514284 Eh
Sum of electronic and thermal Energies -805.498577 Eh
Sum of electronic and thermal Enthalpies -805.497633 Eh
Sum of electronic and thermal Free Energies -805.558835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7786 1.1866 1.6027 2.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6016 -95.2800 -109.8925 -6.9873 1.2500 5.1074

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