GENERAL INFO

Title: 000058512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.378389591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -0.1238 -2.5062 2.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3155 -128.1156 -117.9400 4.5705 21.9776 -2.4372

JOB |

Energies

Energy Value Units
SCF Done: -922.378340178 Eh
Zero-point correction 0.332146 Eh
Thermal correction to Energy 0.353159 Eh
Thermal correction to Enthalpy 0.354103 Eh
Thermal correction to Gibbs Free Energy 0.280147 Eh
Sum of electronic and zero-point Energies -922.046194 Eh
Sum of electronic and thermal Energies -922.025181 Eh
Sum of electronic and thermal Enthalpies -922.024237 Eh
Sum of electronic and thermal Free Energies -922.098193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6757 0.3453 2.4889 2.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4046 -128.7281 -117.3192 -6.3495 -21.4251 -1.8519

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