GENERAL INFO

Title: 000287822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.803769452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4779 2.4656 3.8573 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4704 -113.1990 -117.7407 8.8712 -4.0900 -6.3213

JOB |

Energies

Energy Value Units
SCF Done: -844.803614849 Eh
Zero-point correction 0.287799 Eh
Thermal correction to Energy 0.304088 Eh
Thermal correction to Enthalpy 0.305032 Eh
Thermal correction to Gibbs Free Energy 0.242802 Eh
Sum of electronic and zero-point Energies -844.515816 Eh
Sum of electronic and thermal Energies -844.499527 Eh
Sum of electronic and thermal Enthalpies -844.498583 Eh
Sum of electronic and thermal Free Energies -844.560813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 1.8171 -4.2739 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4095 -110.7602 -119.2722 -9.2063 -3.1081 5.7836

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