GENERAL INFO

Title: 000248535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O2
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: -846.062693720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8203 4.7056 0.0658 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7350 -117.1646 -119.8364 -11.5286 0.7578 1.2473

JOB |

Energies

Energy Value Units
SCF Done: -846.062697642 Eh
Zero-point correction 0.311307 Eh
Thermal correction to Energy 0.327889 Eh
Thermal correction to Enthalpy 0.328834 Eh
Thermal correction to Gibbs Free Energy 0.267848 Eh
Sum of electronic and zero-point Energies -845.751391 Eh
Sum of electronic and thermal Energies -845.734808 Eh
Sum of electronic and thermal Enthalpies -845.733864 Eh
Sum of electronic and thermal Free Energies -845.794850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8095 -4.7062 0.1959 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0104 -117.0217 -119.9630 11.8199 -1.7663 1.2263

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