GENERAL INFO

Title: 000072300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -845.986169801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 -1.6763 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0927 -108.5389 -101.1504 9.1297 0.0025 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -845.986164413 Eh
Zero-point correction 0.304364 Eh
Thermal correction to Energy 0.323993 Eh
Thermal correction to Enthalpy 0.324937 Eh
Thermal correction to Gibbs Free Energy 0.254243 Eh
Sum of electronic and zero-point Energies -845.681801 Eh
Sum of electronic and thermal Energies -845.662171 Eh
Sum of electronic and thermal Enthalpies -845.661227 Eh
Sum of electronic and thermal Free Energies -845.731922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.6763 0.0000 1.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1811 -101.6281 -111.4514 -0.0013 -9.5431 -0.0005

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