GENERAL INFO

Title: 000281263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175974
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: -729.497978961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3173 2.3030 0.9027 2.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9145 -97.8343 -100.0926 4.8829 3.1117 -3.7525

JOB |

Energies

Energy Value Units
SCF Done: -729.498015311 Eh
Zero-point correction 0.247847 Eh
Thermal correction to Energy 0.262138 Eh
Thermal correction to Enthalpy 0.263082 Eh
Thermal correction to Gibbs Free Energy 0.207681 Eh
Sum of electronic and zero-point Energies -729.250168 Eh
Sum of electronic and thermal Energies -729.235877 Eh
Sum of electronic and thermal Enthalpies -729.234933 Eh
Sum of electronic and thermal Free Energies -729.290335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4380 2.2520 -0.8444 2.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3942 -96.7806 -99.8554 -5.0962 3.0721 3.4634

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