GENERAL INFO

Title: 000281943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191642
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: -844.787747668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -0.4690 -1.0267 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4345 -95.3461 -126.3979 -1.2560 2.8398 -4.4500

JOB |

Energies

Energy Value Units
SCF Done: -844.787729160 Eh
Zero-point correction 0.284972 Eh
Thermal correction to Energy 0.303188 Eh
Thermal correction to Enthalpy 0.304132 Eh
Thermal correction to Gibbs Free Energy 0.235505 Eh
Sum of electronic and zero-point Energies -844.502757 Eh
Sum of electronic and thermal Energies -844.484541 Eh
Sum of electronic and thermal Enthalpies -844.483597 Eh
Sum of electronic and thermal Free Energies -844.552224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0518 -0.4975 -1.0120 1.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5535 -95.3777 -126.1242 -1.3354 1.7927 -5.4341

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