GENERAL INFO

Title: 000247583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.187102629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2766 1.6054 -1.1851 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5772 -107.0385 -131.4605 -10.7456 -1.9397 0.1406

JOB |

Energies

Energy Value Units
SCF Done: -921.187103427 Eh
Zero-point correction 0.312567 Eh
Thermal correction to Energy 0.331647 Eh
Thermal correction to Enthalpy 0.332591 Eh
Thermal correction to Gibbs Free Energy 0.264547 Eh
Sum of electronic and zero-point Energies -920.874536 Eh
Sum of electronic and thermal Energies -920.855456 Eh
Sum of electronic and thermal Enthalpies -920.854512 Eh
Sum of electronic and thermal Free Energies -920.922556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2817 -1.6027 1.1876 2.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5618 -107.3355 -131.5312 10.8405 1.6680 0.1534

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