GENERAL INFO

Title: 000067230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 1
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: -615.092077778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 -2.9119 -0.6337 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2452 -88.5519 -86.9868 0.8142 4.5714 1.0007

JOB |

Energies

Energy Value Units
SCF Done: -615.092043464 Eh
Zero-point correction 0.214913 Eh
Thermal correction to Energy 0.227532 Eh
Thermal correction to Enthalpy 0.228476 Eh
Thermal correction to Gibbs Free Energy 0.175240 Eh
Sum of electronic and zero-point Energies -614.877131 Eh
Sum of electronic and thermal Energies -614.864511 Eh
Sum of electronic and thermal Enthalpies -614.863567 Eh
Sum of electronic and thermal Free Energies -614.916803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2936 -2.8275 0.8950 2.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3029 -87.4874 -88.9104 0.4929 2.4783 0.9512

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