GENERAL INFO

Title: 000275157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.055826036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0033 -0.0582 -3.6441 3.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7670 -113.3796 -122.4874 1.4621 -0.0078 -0.1550

JOB |

Energies

Energy Value Units
SCF Done: -846.055793793 Eh
Zero-point correction 0.304034 Eh
Thermal correction to Energy 0.323144 Eh
Thermal correction to Enthalpy 0.324088 Eh
Thermal correction to Gibbs Free Energy 0.252438 Eh
Sum of electronic and zero-point Energies -845.751760 Eh
Sum of electronic and thermal Energies -845.732650 Eh
Sum of electronic and thermal Enthalpies -845.731705 Eh
Sum of electronic and thermal Free Energies -845.803356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 0.0033 3.6448 3.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7200 -113.4263 -123.9187 0.9023 0.0085 0.0030

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