GENERAL INFO

Title: 000013100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10273
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: -846.055552350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 -5.1189 -0.0040 5.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3297 -109.4316 -121.8044 -0.0102 4.0818 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -846.055546299 Eh
Zero-point correction 0.306901 Eh
Thermal correction to Energy 0.326094 Eh
Thermal correction to Enthalpy 0.327038 Eh
Thermal correction to Gibbs Free Energy 0.255680 Eh
Sum of electronic and zero-point Energies -845.748645 Eh
Sum of electronic and thermal Energies -845.729453 Eh
Sum of electronic and thermal Enthalpies -845.728508 Eh
Sum of electronic and thermal Free Energies -845.799867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 5.1189 0.0018 5.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4020 -109.7486 -121.7324 0.0178 -3.7357 0.0141

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