GENERAL INFO

Title: 000236717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136181
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: -729.458714718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0822 -0.5189 3.8410 4.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4304 -96.5019 -104.5838 -0.5768 0.2566 2.8972

JOB |

Energies

Energy Value Units
SCF Done: -729.458724854 Eh
Zero-point correction 0.246281 Eh
Thermal correction to Energy 0.261289 Eh
Thermal correction to Enthalpy 0.262233 Eh
Thermal correction to Gibbs Free Energy 0.200280 Eh
Sum of electronic and zero-point Energies -729.212444 Eh
Sum of electronic and thermal Energies -729.197436 Eh
Sum of electronic and thermal Enthalpies -729.196492 Eh
Sum of electronic and thermal Free Energies -729.258444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1038 -3.6942 -1.1330 4.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1629 -103.9755 -96.1236 -0.1631 -0.0146 -1.7330

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