GENERAL INFO

Title: 000286742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185342
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: -804.597401033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6559 -5.6369 1.1433 5.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3639 -104.0899 -104.5384 -3.4652 1.1207 -0.9657

JOB |

Energies

Energy Value Units
SCF Done: -804.597377406 Eh
Zero-point correction 0.250055 Eh
Thermal correction to Energy 0.265799 Eh
Thermal correction to Enthalpy 0.266743 Eh
Thermal correction to Gibbs Free Energy 0.206342 Eh
Sum of electronic and zero-point Energies -804.347323 Eh
Sum of electronic and thermal Energies -804.331579 Eh
Sum of electronic and thermal Enthalpies -804.330634 Eh
Sum of electronic and thermal Free Energies -804.391036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0540 5.8919 0.0260 5.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1414 -103.1066 -104.9085 3.3771 -0.3561 -1.5369

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