GENERAL INFO

Title: 000251164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O
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: -616.276459445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3467 -1.5119 0.1688 2.0318

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7901 -78.0861 -89.5828 -4.0471 0.1864 -6.2843

JOB |

Energies

Energy Value Units
SCF Done: -616.276489550 Eh
Zero-point correction 0.237512 Eh
Thermal correction to Energy 0.250704 Eh
Thermal correction to Enthalpy 0.251648 Eh
Thermal correction to Gibbs Free Energy 0.197224 Eh
Sum of electronic and zero-point Energies -616.038978 Eh
Sum of electronic and thermal Energies -616.025785 Eh
Sum of electronic and thermal Enthalpies -616.024841 Eh
Sum of electronic and thermal Free Energies -616.079266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7448 1.0247 0.1754 2.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3113 -78.3031 -92.0233 3.6142 -0.7264 -2.8954

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