GENERAL INFO

Title: 000108597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.020595545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3925 -0.4694 -1.3053 1.4416

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1180 -114.1132 -116.4980 6.9215 3.1184 1.0360

JOB |

Energies

Energy Value Units
SCF Done: -846.020568246 Eh
Zero-point correction 0.306330 Eh
Thermal correction to Energy 0.325014 Eh
Thermal correction to Enthalpy 0.325959 Eh
Thermal correction to Gibbs Free Energy 0.257296 Eh
Sum of electronic and zero-point Energies -845.714238 Eh
Sum of electronic and thermal Energies -845.695554 Eh
Sum of electronic and thermal Enthalpies -845.694610 Eh
Sum of electronic and thermal Free Energies -845.763272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4517 -0.8323 1.0873 1.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4948 -113.3241 -116.7341 -7.7133 1.3620 -0.5466

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