GENERAL INFO

Title: 000185608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 1
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: -769.734369912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4901 2.3348 -0.4949 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3918 -102.8089 -113.7317 -17.6915 2.3414 1.0731

JOB |

Energies

Energy Value Units
SCF Done: -769.734374533 Eh
Zero-point correction 0.284441 Eh
Thermal correction to Energy 0.300004 Eh
Thermal correction to Enthalpy 0.300949 Eh
Thermal correction to Gibbs Free Energy 0.241593 Eh
Sum of electronic and zero-point Energies -769.449934 Eh
Sum of electronic and thermal Energies -769.434370 Eh
Sum of electronic and thermal Enthalpies -769.433426 Eh
Sum of electronic and thermal Free Energies -769.492782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4485 2.4223 0.4500 5.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5714 -103.2660 -113.6922 17.7584 2.1019 -1.1539

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