GENERAL INFO

Title: 000067357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -921.205877757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8389 1.5451 -4.1364 4.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6037 -115.8164 -128.1078 -6.8252 8.1340 4.5482

JOB |

Energies

Energy Value Units
SCF Done: -921.205812740 Eh
Zero-point correction 0.310605 Eh
Thermal correction to Energy 0.330560 Eh
Thermal correction to Enthalpy 0.331504 Eh
Thermal correction to Gibbs Free Energy 0.260320 Eh
Sum of electronic and zero-point Energies -920.895208 Eh
Sum of electronic and thermal Energies -920.875253 Eh
Sum of electronic and thermal Enthalpies -920.874309 Eh
Sum of electronic and thermal Free Energies -920.945493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8352 2.3183 3.7591 4.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6241 -119.1118 -125.5355 -3.0527 -10.8209 -7.0418

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