GENERAL INFO

Title: 000265163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.460443242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4490 5.6184 -0.2302 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7787 -102.9525 -95.1687 -7.1620 0.0484 0.3883

JOB |

Energies

Energy Value Units
SCF Done: -691.460427534 Eh
Zero-point correction 0.242997 Eh
Thermal correction to Energy 0.256574 Eh
Thermal correction to Enthalpy 0.257518 Eh
Thermal correction to Gibbs Free Energy 0.202498 Eh
Sum of electronic and zero-point Energies -691.217431 Eh
Sum of electronic and thermal Energies -691.203854 Eh
Sum of electronic and thermal Enthalpies -691.202910 Eh
Sum of electronic and thermal Free Energies -691.257930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3535 -5.6454 0.1262 5.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4232 -103.4889 -95.1556 6.5145 0.0744 0.2001

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