GENERAL INFO

Title: 000232756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135933
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: -691.440380327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4408 1.8367 2.4690 5.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3555 -96.6819 -87.4643 4.1045 3.3669 5.5459

JOB |

Energies

Energy Value Units
SCF Done: -691.440368965 Eh
Zero-point correction 0.240555 Eh
Thermal correction to Energy 0.255141 Eh
Thermal correction to Enthalpy 0.256085 Eh
Thermal correction to Gibbs Free Energy 0.197844 Eh
Sum of electronic and zero-point Energies -691.199814 Eh
Sum of electronic and thermal Energies -691.185228 Eh
Sum of electronic and thermal Enthalpies -691.184284 Eh
Sum of electronic and thermal Free Energies -691.242525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4366 -3.0664 0.3279 5.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9010 -85.3943 -98.8285 -4.6226 -0.2912 1.6896

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