GENERAL INFO

Title: 000271821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171732
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: -691.400338561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8373 -4.7151 -0.5136 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5303 -92.8808 -95.2740 -13.5909 -2.2341 3.3371

JOB |

Energies

Energy Value Units
SCF Done: -691.400333955 Eh
Zero-point correction 0.241744 Eh
Thermal correction to Energy 0.255863 Eh
Thermal correction to Enthalpy 0.256808 Eh
Thermal correction to Gibbs Free Energy 0.199372 Eh
Sum of electronic and zero-point Energies -691.158590 Eh
Sum of electronic and thermal Energies -691.144470 Eh
Sum of electronic and thermal Enthalpies -691.143526 Eh
Sum of electronic and thermal Free Energies -691.200962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7106 4.6888 0.8411 4.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6810 -92.2019 -97.0760 -13.0307 -1.4591 -2.8109

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