GENERAL INFO

Title: 000175056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -729.474519159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 1.4327 0.3575 1.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4237 -96.6585 -94.5486 -4.8894 -0.9156 -4.8845

JOB |

Energies

Energy Value Units
SCF Done: -729.474554475 Eh
Zero-point correction 0.248104 Eh
Thermal correction to Energy 0.262552 Eh
Thermal correction to Enthalpy 0.263496 Eh
Thermal correction to Gibbs Free Energy 0.204604 Eh
Sum of electronic and zero-point Energies -729.226451 Eh
Sum of electronic and thermal Energies -729.212002 Eh
Sum of electronic and thermal Enthalpies -729.211058 Eh
Sum of electronic and thermal Free Energies -729.269950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 -0.5906 1.3725 1.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9338 -90.7268 -101.1775 -2.2134 3.5989 0.0393

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