GENERAL INFO

Title: 000122540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.533062436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1651 -2.1389 -0.9347 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0104 -126.4876 -113.8060 -16.4918 2.6922 -1.0714

JOB |

Energies

Energy Value Units
SCF Done: -923.533031487 Eh
Zero-point correction 0.356610 Eh
Thermal correction to Energy 0.377780 Eh
Thermal correction to Enthalpy 0.378724 Eh
Thermal correction to Gibbs Free Energy 0.301892 Eh
Sum of electronic and zero-point Energies -923.176422 Eh
Sum of electronic and thermal Energies -923.155252 Eh
Sum of electronic and thermal Enthalpies -923.154308 Eh
Sum of electronic and thermal Free Energies -923.231139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2325 -2.0984 1.0091 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5818 -125.9447 -114.0466 15.9671 2.5949 1.4387

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