GENERAL INFO

Title: 000241084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.475495094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4754 1.0247 -1.1413 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9241 -89.1719 -105.2722 3.8054 -7.2209 3.5450

JOB |

Energies

Energy Value Units
SCF Done: -729.475504837 Eh
Zero-point correction 0.246903 Eh
Thermal correction to Energy 0.261988 Eh
Thermal correction to Enthalpy 0.262932 Eh
Thermal correction to Gibbs Free Energy 0.202345 Eh
Sum of electronic and zero-point Energies -729.228602 Eh
Sum of electronic and thermal Energies -729.213517 Eh
Sum of electronic and thermal Enthalpies -729.212573 Eh
Sum of electronic and thermal Free Energies -729.273160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5429 1.0503 1.0866 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8290 -90.2773 -104.3743 -3.7376 -6.8395 -5.0415

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