GENERAL INFO

Title: 000101141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 4
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: -998.663918638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5991 0.7173 -1.2205 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9930 -122.9802 -130.8425 -3.7267 -2.4247 2.3385

JOB |

Energies

Energy Value Units
SCF Done: -998.663897379 Eh
Zero-point correction 0.357466 Eh
Thermal correction to Energy 0.380428 Eh
Thermal correction to Enthalpy 0.381372 Eh
Thermal correction to Gibbs Free Energy 0.301917 Eh
Sum of electronic and zero-point Energies -998.306431 Eh
Sum of electronic and thermal Energies -998.283470 Eh
Sum of electronic and thermal Enthalpies -998.282526 Eh
Sum of electronic and thermal Free Energies -998.361980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6830 0.3838 1.3231 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3755 -122.1567 -131.5433 4.5602 -0.2892 -0.1200

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