GENERAL INFO

Title: 000222433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129910
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: -729.503179626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4351 -0.2283 -1.7589 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2363 -95.8526 -100.7693 0.0666 0.5830 -3.3616

JOB |

Energies

Energy Value Units
SCF Done: -729.503186055 Eh
Zero-point correction 0.245649 Eh
Thermal correction to Energy 0.261264 Eh
Thermal correction to Enthalpy 0.262208 Eh
Thermal correction to Gibbs Free Energy 0.201107 Eh
Sum of electronic and zero-point Energies -729.257537 Eh
Sum of electronic and thermal Energies -729.241922 Eh
Sum of electronic and thermal Enthalpies -729.240978 Eh
Sum of electronic and thermal Free Energies -729.302079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4294 0.8220 -1.5761 2.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1861 -94.2912 -102.3120 -0.3334 0.6063 1.1317

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