GENERAL INFO

Title: 000133184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -848.448348730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0802 3.4582 -0.1325 4.0378

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6722 -113.5943 -118.5027 -0.7927 5.8717 -3.0105

JOB |

Energies

Energy Value Units
SCF Done: -848.448325355 Eh
Zero-point correction 0.356391 Eh
Thermal correction to Energy 0.373935 Eh
Thermal correction to Enthalpy 0.374880 Eh
Thermal correction to Gibbs Free Energy 0.312012 Eh
Sum of electronic and zero-point Energies -848.091935 Eh
Sum of electronic and thermal Energies -848.074390 Eh
Sum of electronic and thermal Enthalpies -848.073446 Eh
Sum of electronic and thermal Free Energies -848.136313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1032 3.4430 0.1601 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3969 -113.7551 -118.4740 1.1082 5.8995 2.9365

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