GENERAL INFO

Title: 000018418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13552
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: -923.595471172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 0.1316 2.1556 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6953 -120.7548 -130.3406 20.4060 -11.9299 4.4266

JOB |

Energies

Energy Value Units
SCF Done: -923.595465795 Eh
Zero-point correction 0.360428 Eh
Thermal correction to Energy 0.379092 Eh
Thermal correction to Enthalpy 0.380036 Eh
Thermal correction to Gibbs Free Energy 0.314819 Eh
Sum of electronic and zero-point Energies -923.235038 Eh
Sum of electronic and thermal Energies -923.216374 Eh
Sum of electronic and thermal Enthalpies -923.215430 Eh
Sum of electronic and thermal Free Energies -923.280647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9084 -0.1495 -2.1770 2.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5868 -120.4230 -130.6454 -20.4169 11.7358 4.5815

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