GENERAL INFO

Title: 000182194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2
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: -691.433588591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2111 1.2212 0.4344 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2923 -103.9902 -95.5670 -11.6660 -3.4700 2.3052

JOB |

Energies

Energy Value Units
SCF Done: -691.433520371 Eh
Zero-point correction 0.241128 Eh
Thermal correction to Energy 0.255764 Eh
Thermal correction to Enthalpy 0.256708 Eh
Thermal correction to Gibbs Free Energy 0.198409 Eh
Sum of electronic and zero-point Energies -691.192392 Eh
Sum of electronic and thermal Energies -691.177756 Eh
Sum of electronic and thermal Enthalpies -691.176812 Eh
Sum of electronic and thermal Free Energies -691.235111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 -1.2629 0.3147 1.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9089 -102.7683 -96.0738 -12.8520 2.3840 -3.1958

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